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

• ChemBase编号: 436148
• 分子式: C28H34N2O6S2
• 平均质量: 558.70936
• 单一同位素质量: 558.18582882
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1ccc(cc1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H34N2O6S2/c1-20-7-9-23(10-8-20)38(32,33)30(24-6-4-5-13-29-28(24)31)18-22-16-25(34-2)27(26(17-22)35-3)36-14-11-21-12-15-37-19-21/h7-10,12,15-17,19,24H,4-6,11,13-14,18H2,1-3H3,(H,29,31)/t24-/m0/s1
• InChIKey: RWYIAIUVUINGCX-DEOSSOPVSA-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)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-4-methyl-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-4-methyl-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.415237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5421247
• LogD (pH = 7.4): 4.5421247
• Log P: 4.5421247
• 摩尔折射率: 148.2169 cm^3
• 极化性: 57.92632 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: 4.88
• LOG S: -5.39
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8