5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase编号: 365236
• 分子式: C22H23ClN2O4S2
• 平均质量: 479.01202
• 单一同位素质量: 478.07877691
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1ncccc1)Cc1cc(OCC2COCC2)ccc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C22H23ClN2O4S2/c23-21-7-8-22(30-21)31(26,27)25(14-19-5-1-2-10-24-19)13-17-4-3-6-20(12-17)29-16-18-9-11-28-15-18/h1-8,10,12,18H,9,11,13-16H2
• InChIKey: WGFAPCXPYAFXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• 别名: 5-chloro-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9002724
• LogD (pH = 7.4): 3.9167423
• Log P: 3.9169567
• 摩尔折射率: 119.8427 cm^3
• 极化性: 48.08686 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.09
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8