N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 472502
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2ccc3c(c2)OCO3)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C30H32N2O7/c1-35-24-13-21(14-25(16-24)36-2)18-37-23-9-6-20(7-10-23)17-32(26-5-3-4-12-31-29(26)33)30(34)22-8-11-27-28(15-22)39-19-38-27/h6-11,13-16,26H,3-5,12,17-19H2,1-2H3,(H,31,33)/t26-/m0/s1
• InChIKey: QNMOMCHAUIPZNB-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503239
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.8274434
• LogD (pH = 7.4): 3.8274431
• Log P: 3.8274434
• Molar Refractivity: 144.0023 cm^3
• Polarizability: 55.75369 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.63
• LOG S: -4.74
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 7