4-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzene-1-sulfonamide

• ChemBase编号: 719516
• 分子式: C21H24ClNO3S
• 平均质量: 405.93816
• 单一同位素质量: 405.11654231
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H24ClNO3S/c22-18-6-12-21(13-7-18)27(24,25)23(19-8-9-19)14-16-4-10-20(11-5-16)26-15-17-2-1-3-17/h4-7,10-13,17,19H,1-3,8-9,14-15H2
• InChIKey: AJOHRLADTMVOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropylbenzenesulfonamide
• 别名: 4-chloro-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8881855
• LogD (pH = 7.4): 4.8881855
• Log P: 4.8881855
• 摩尔折射率: 107.6441 cm^3
• 极化性: 42.860996 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.62
• LOG S: -5.01
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7