Name: 7-(4-butoxyphenyl)-N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
SMILES:
CCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1Molecular Processing
Molecular formula
C34H40N2O5S
Molecular weight
588.77
Exact mass
588.2658
XLogP
6.34
TPSA
84.94
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
10
Heavy atoms
42
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.382
Molar refractivity
167.31
Supplementary Information
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