5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-methoxybenzene-1-sulfonamide

• ChemBase编号: 623034
• 分子式: C22H26ClNO4S
• 平均质量: 435.96414
• 单一同位素质量: 435.127107
• SMILES: S(=O)(=O)(c1cc(ccc1OC)Cl)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)Cl
• InChI: InChI=1S/C22H26ClNO4S/c1-27-21-12-7-18(23)13-22(21)29(25,26)24(19-8-9-19)14-16-5-10-20(11-6-16)28-15-17-3-2-4-17/h5-7,10-13,17,19H,2-4,8-9,14-15H2,1H3
• InChIKey: WSFJGPFUFAPFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-methoxybenzene-1-sulfonamide
• IUPAC传统名: 5-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-methoxybenzenesulfonamide
• 别名: 5-chloro-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-methoxybenzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7305145
• LogD (pH = 7.4): 4.7305145
• Log P: 4.7305145
• 摩尔折射率: 114.1073 cm^3
• 极化性: 45.386574 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -4.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7