N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 665514
• 分子式: C18H17F2NO3S
• 平均质量: 365.3942864
• 单一同位素质量: 365.08972085
• SMILES: C1(CC1)(C(=O)NCCS(=O)(=O)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17F2NO3S/c19-14-3-1-13(2-4-14)18(9-10-18)17(22)21-11-12-25(23,24)16-7-5-15(20)6-8-16/h1-8H,9-12H2,(H,21,22)
• InChIKey: YFHBKBAPWFCUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.60297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7426248
• LogD (pH = 7.4): 2.7426245
• Log P: 2.7426248
• 摩尔折射率: 89.3866 cm^3
• 极化性: 35.00293 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 6