N'-cyclopentyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase编号: 320694
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)NC1CCCC1)C
• Canonical SMILES: CN(C(=O)CCC(=O)NC1CCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H24N4O2/c1-11-9-16-13(17-11)10-19(2)15(21)8-7-14(20)18-12-5-3-4-6-12/h9,12H,3-8,10H2,1-2H3,(H,16,17)(H,18,20)
• InChIKey: MLCWRQLLJIAEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.98565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8045841
• LogD (pH = 7.4): -0.19531427
• Log P: -0.17609842
• 摩尔折射率: 79.7706 cm^3
• 极化性: 30.874783 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6