3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 624662
• 分子式: C21H23ClFNO3S
• 平均质量: 423.9286232
• 单一同位素质量: 423.1071205
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H23ClFNO3S/c22-20-12-19(10-11-21(20)23)28(25,26)24(17-6-7-17)13-15-4-8-18(9-5-15)27-14-16-2-1-3-16/h4-5,8-12,16-17H,1-3,6-7,13-14H2
• InChIKey: PXBNXEJAPBEKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-fluorobenzenesulfonamide
• 别名: 3-chloro-N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-fluorobenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0308876
• LogD (pH = 7.4): 5.0308876
• Log P: 5.0308876
• 摩尔折射率: 107.8605 cm^3
• 极化性: 42.585026 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: 5.76
• LOG S: -5.24
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7