N'-(2,5-dimethylphenyl)-N-(1-propylcyclopropyl)propanediamide

• ChemBase编号: 690183
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(NC(=O)CC(=O)Nc2c(ccc(c2)C)C)(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H24N2O2/c1-4-7-17(8-9-17)19-16(21)11-15(20)18-14-10-12(2)5-6-13(14)3/h5-6,10H,4,7-9,11H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: XSIBQDYBSZWKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-(1-propylcyclopropyl)propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-(1-propylcyclopropyl)propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(1-propylcyclopropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.17197
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.259993
• LogD (pH = 7.4): 3.2599924
• Log P: 3.259993
• 摩尔折射率: 85.0408 cm^3
• 极化性: 32.106026 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: 2.49
• LOG S: -3.43
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6