N-[2-(ethanesulfonyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 662841
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: C1(C(C1)(C)C)(C(=O)NCCS(=O)(=O)CC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCS(=O)(=O)CC
• InChI: InChI=1S/C17H25NO4S/c1-5-23(20,21)11-10-18-15(19)17(12-16(17,2)3)13-6-8-14(22-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,18,19)
• InChIKey: IJRNXKUUAMGSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 72.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.171055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2810868
• LogD (pH = 7.4): 1.2810869
• Log P: 1.2810869
• 摩尔折射率: 89.5777 cm^3
• 极化性: 35.928226 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7