5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-sulfonamide

• ChemBase编号: 420330
• 分子式: C19H22ClNO3S2
• 平均质量: 411.96588
• 单一同位素质量: 411.07296325
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C19H22ClNO3S2/c20-18-10-11-19(25-18)26(22,23)21(16-6-7-16)12-14-4-8-17(9-5-14)24-13-15-2-1-3-15/h4-5,8-11,15-16H,1-3,6-7,12-13H2
• InChIKey: SVJRAIDWGWPJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylthiophene-2-sulfonamide
• 别名: 5-chloro-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0006194
• LogD (pH = 7.4): 5.0006194
• Log P: 5.0006194
• 摩尔折射率: 103.0697 cm^3
• 极化性: 41.64311 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -4.87
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7