이름: 1-[1-(2-Toluoylmethyl)-2-oxo-5-acetyl-8-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-3-yl]-3-(3-ethoxycarbonylphenyl)urea
SMILES:
CCOC(=O)c1cccc(NC(=O)NC2CN(C(C)=O)c3ccc(C)cc3N(CC(=O)c3ccccc3C)C2=O)c1Molecular Processing
Molecular formula
C31H32N4O6
Molecular weight
556.62
Exact mass
556.2322
XLogP
4.25
TPSA
125.12
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
41
Rings
4
Aromatic rings
3
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.258
Molar refractivity
155.41
Supplementary Information
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