N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]butanediamide

• ChemBase编号: 545867
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(c(ccc(c1)C)C)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-7-8-14(2)15(11-13)12-19-17(21)9-10-18(22)20-16-5-3-4-6-16/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QQAWUIQTHIKVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2,5-dimethylphenyl)methyl]succinamide
• 别名: N-cyclopentyl-N'-(2,5-dimethylbenzyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.518713
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5410016
• LogD (pH = 7.4): 2.5410018
• Log P: 2.5410018
• 摩尔折射率: 88.083 cm^3
• 极化性: 33.955894 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: 2.89
• LOG S: -3.87
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6