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

• ChemBase编号: 634380
• 分子式: C25H27FN2O4S2
• 平均质量: 502.6212832
• 单一同位素质量: 502.13962757
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1)c1sccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1cccs1)Cc1cccc(c1)OCCc1ccccc1F
• InChI: InChI=1S/C25H27FN2O4S2/c26-22-10-2-1-8-20(22)13-15-32-21-9-5-7-19(17-21)18-28(23-11-3-4-14-27-25(23)29)34(30,31)24-12-6-16-33-24/h1-2,5-10,12,16-17,23H,3-4,11,13-15,18H2,(H,27,29)/t23-/m0/s1
• InChIKey: FFCNDPDMHNEDAI-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.27097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.652744
• LogD (pH = 7.4): 4.6527433
• Log P: 4.652744
• 摩尔折射率: 129.6256 cm^3
• 极化性: 50.83357 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: 5.23
• LOG S: -5.07
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8