5-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 496431
• 分子式: C23H25ClN2O4S2
• 平均质量: 493.0386
• 单一同位素质量: 492.09442697
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(CC1OCCC1)Cc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H25ClN2O4S2/c24-22-10-11-23(31-22)32(27,28)26(17-21-5-3-14-29-21)16-18-6-8-20(9-7-18)30-15-12-19-4-1-2-13-25-19/h1-2,4,6-11,13,21H,3,5,12,14-17H2
• InChIKey: YNGHSEQRVLQOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-sulfonamide
• 别名: 5-chloro-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3658266
• LogD (pH = 7.4): 4.5507736
• Log P: 4.5537834
• 摩尔折射率: 124.2031 cm^3
• 极化性: 49.848053 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.14
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 9