N'1-methyl-N'1-(4-methyl-1-phenylpentyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 820853
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(C(CCC(C)C)c2ccccc2)C)(CC1)C(=O)N
• Canonical SMILES: CC(CCC(N(C(=O)C1(CC1)C(=O)N)C)c1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-13(2)9-10-15(14-7-5-4-6-8-14)20(3)17(22)18(11-12-18)16(19)21/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21)
• InChIKey: BAHISENWDJKNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-methyl-N'1-(4-methyl-1-phenylpentyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-methyl-N'1-(4-methyl-1-phenylpentyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-methyl-N~1~-(4-methyl-1-phenylpentyl)cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 16.348131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9773512
• LogD (pH = 7.4): 2.9773512
• Log P: 2.9773512
• 摩尔折射率: 87.0049 cm^3
• 极化性: 34.11061 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.77
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 7