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

• ChemBase编号: 493582
• 分子式: C27H31ClN2O6S2
• 平均质量: 579.12784
• 单一同位素质量: 578.1312064
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1ccsc1)OC)CN(S(=O)(=O)c1ccccc1Cl)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H31ClN2O6S2/c1-34-23-15-20(16-24(35-2)26(23)36-13-10-19-11-14-37-18-19)17-30(22-8-5-6-12-29-27(22)31)38(32,33)25-9-4-3-7-21(25)28/h3-4,7,9,11,14-16,18,22H,5-6,8,10,12-13,17H2,1-2H3,(H,29,31)/t22-/m0/s1
• InChIKey: ZQPQQJNTVLSYHU-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 2-chloro-N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• 别名: 2-chloro-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: 12.787514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.632748
• LogD (pH = 7.4): 4.6327467
• Log P: 4.632748
• 摩尔折射率: 147.9805 cm^3
• 极化性: 58.10242 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: 4.8
• LOG S: -4.95
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8