5-chloro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-sulfonamide

• ChemBase编号: 780039
• 分子式: C25H26ClFN2O4S2
• 平均质量: 537.0663432
• 单一同位素质量: 536.10065522
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCCc1ccccc1F
• InChI: InChI=1S/C25H26ClFN2O4S2/c26-23-11-12-24(34-23)35(31,32)29(22-10-3-4-14-28-25(22)30)17-18-6-5-8-20(16-18)33-15-13-19-7-1-2-9-21(19)27/h1-2,5-9,11-12,16,22H,3-4,10,13-15,17H2,(H,28,30)/t22-/m0/s1
• InChIKey: DDEFDGPMSNFPOZ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
• 别名: 5-chloro-N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 12.622322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4227843
• LogD (pH = 7.4): 5.4227824
• Log P: 5.422785
• 摩尔折射率: 133.5903 cm^3
• 极化性: 52.812405 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.95
• LOG S: -5.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8