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

• ChemBase编号: 530061
• 分子式: C14H19FN2O3S
• 平均质量: 314.3756632
• 单一同位素质量: 314.1100417
• SMILES: C1(CC1)(C(=O)NCCN(S(=O)(=O)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1F)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19FN2O3S/c1-17(21(2,19)20)10-9-16-13(18)14(7-8-14)11-5-3-4-6-12(11)15/h3-6H,7-10H2,1-2H3,(H,16,18)
• InChIKey: HDLCIVVSWQQEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.102856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5462818
• LogD (pH = 7.4): 0.54628175
• Log P: 0.5462818
• 摩尔折射率: 77.4655 cm^3
• 极化性: 30.599493 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.61
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5