N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide

• ChemBase编号: 612966
• 分子式: C31H34N2O6S2
• 平均质量: 594.74146
• 单一同位素质量: 594.18582882
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1cccc2c1cccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C31H34N2O6S2/c1-37-27-18-23(19-28(38-2)30(27)39-16-13-22-14-17-40-21-22)20-33(26-11-5-6-15-32-31(26)34)41(35,36)29-12-7-9-24-8-3-4-10-25(24)29/h3-4,7-10,12,14,17-19,21,26H,5-6,11,13,15-16,20H2,1-2H3,(H,32,34)/t26-/m0/s1
• InChIKey: OAHXSFYHBVTAID-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]naphthalene-1-sulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-1-naphthalenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.558198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.0181804
• LogD (pH = 7.4): 5.01818
• Log P: 5.0181804
• 摩尔折射率: 159.6259 cm^3
• 极化性: 63.63237 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.56
• LOG S: -5.36
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8