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

• ChemBase编号: 401620
• 分子式: C27H32N2O6S2
• 平均质量: 544.68278
• 单一同位素质量: 544.17017875
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H32N2O6S2/c1-33-24-16-21(17-25(34-2)26(24)35-14-11-20-12-15-36-19-20)18-29(23-10-6-7-13-28-27(23)30)37(31,32)22-8-4-3-5-9-22/h3-5,8-9,12,15-17,19,23H,6-7,10-11,13-14,18H2,1-2H3,(H,28,30)/t23-/m0/s1
• InChIKey: DGCYNKRBHCZVBY-QHCPKHFHSA-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]benzenesulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 13.342244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0287037
• LogD (pH = 7.4): 4.028703
• Log P: 4.0287037
• 摩尔折射率: 143.1757 cm^3
• 极化性: 56.166103 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: 4.38
• LOG S: -4.84
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8