1-(benzenesulfonyl)-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 666867
• 分子式: C21H25NO4S
• 平均质量: 387.4925
• 单一同位素质量: 387.15042929
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N(CCOc2c(cc(cc2)C)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)C1(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C21H25NO4S/c1-16-9-10-19(17(2)15-16)26-14-13-22(3)20(23)21(11-12-21)27(24,25)18-7-5-4-6-8-18/h4-10,15H,11-14H2,1-3H3
• InChIKey: ULKJMDKIFJCBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: 1-(benzenesulfonyl)-N-[2-(2,4-dimethylphenoxy)ethyl]-N-methylcyclopropane-1-carboxamide
• 别名: N-[2-(2,4-dimethylphenoxy)ethyl]-N-methyl-1-(phenylsulfonyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.753119
• LogD (pH = 7.4): 3.753119
• Log P: 3.753119
• 摩尔折射率: 105.3984 cm^3
• 极化性: 41.638367 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.27
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7