N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 550417
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(C(C1)(C)C)(CNC(=O)CC(=O)Nc1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-9-7-8-12-18(16)24-20(26)13-19(25)23-15-22(14-21(22,2)3)17-10-5-4-6-11-17/h4-12H,13-15H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: DRLXWUHNMRWCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.186764
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9127877
• LogD (pH = 7.4): 3.9127872
• Log P: 3.9127877
• 摩尔折射率: 104.484 cm^3
• 极化性: 39.94295 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.08
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6