N-[1-(methoxymethyl)cyclopentyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 562794
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(C1)(C)C)(C(=O)NC1(COC)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1(CC1(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H29NO3/c1-18(2)13-20(18,15-7-9-16(24-4)10-8-15)17(22)21-19(14-23-3)11-5-6-12-19/h7-10H,5-6,11-14H2,1-4H3,(H,21,22)
• InChIKey: MKNLTWPYOFWIOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3238919
• LogD (pH = 7.4): 3.323892
• Log P: 3.3238924
• 摩尔折射率: 94.191 cm^3
• 极化性: 37.224194 Å^3
• 极化表面积: 47.56 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: 3.02
• LOG S: -4.2
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6