N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 472976
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C1(C(C1)(C)C)(C(=O)NC(CO)(C)C)c1ccc(cc1)OC
• Canonical SMILES: OCC(NC(=O)C1(CC1(C)C)c1ccc(cc1)OC)(C)C
• InChI: InChI=1S/C17H25NO3/c1-15(2)10-17(15,14(20)18-16(3,4)11-19)12-6-8-13(21-5)9-7-12/h6-9,19H,10-11H2,1-5H3,(H,18,20)
• InChIKey: XPHMIKHMIFKSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.053892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0994468
• LogD (pH = 7.4): 2.0994468
• Log P: 2.0994468
• 摩尔折射率: 82.194 cm^3
• 极化性: 32.355736 Å^3
• 极化表面积: 58.56 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: 2
• Log P: 2.01
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5