N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase ID: 656846
• Molecular Formular: C27H30N2O5S
• Molecular Mass: 494.6025
• Monoisotopic Mass: 494.18754307
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2cccs2)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C27H30N2O5S/c1-32-22-14-20(15-23(16-22)33-2)18-34-21-10-8-19(9-11-21)17-29(27(31)25-7-5-13-35-25)24-6-3-4-12-28-26(24)30/h5,7-11,13-16,24H,3-4,6,12,17-18H2,1-2H3,(H,28,30)/t24-/m0/s1
• InChIKey: HTCCQSCONKJOIL-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• Synonyms: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.636338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.117091
• LogD (pH = 7.4): 4.117091
• Log P: 4.117091
• Molar Refractivity: 135.1253 cm^3
• Polarizability: 51.953022 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -5.05
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7