CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=CC=CC=C3Cl
이름: 2-[(3R,5S)-7-chloro-5-(2-chlorophenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILES: CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=CC=CC=C3Cl

Molecular Processing

Molecular formula
C22H23Cl2NO4
Molecular weight
436.34
Exact mass
435.1004
XLogP
5.34
TPSA
66.84
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
29
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.364
Molar refractivity
113.68

Supplementary Information

InChIKey: BHDQOMHFEOHAQK-UYAOXDASSA-N
동의어
SCHEMBL4105096BHDQOMHFEOHAQK-UYAOXDASSA-N(3R,5S)-7-Chloro-5-(2-chlorophenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetic acidtrans-7-chloro-5-(2-chlorophenyl)-1-neopentyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepine-3-acetic acid
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