N-cyclopentyl-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)butanediamide

• ChemBase编号: 774041
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CC#C)CCC(=O)NC1CCCC1
• Canonical SMILES: C#CCN(C(=O)CCC(=O)NC1CCCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O2/c1-3-14-22(15-17-10-8-16(2)9-11-17)20(24)13-12-19(23)21-18-6-4-5-7-18/h1,8-11,18H,4-7,12-15H2,2H3,(H,21,23)
• InChIKey: SCYPGUJXBDDDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)succinamide
• 别名: N'-cyclopentyl-N-(4-methylbenzyl)-N-prop-2-yn-1-ylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.726401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4793394
• LogD (pH = 7.4): 2.4793394
• Log P: 2.4793394
• 摩尔折射率: 95.5187 cm^3
• 极化性: 36.619846 Å^3
• 极化表面积: 49.41 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: 3.25
• LOG S: -4.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8