N'-(2-tert-butylphenyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide

• ChemBase编号: 464451
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(ccn1)C)CN(C(=O)CCC(=O)Nc1c(C(C)(C)C)cccc1)CC
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1ccccc1C(C)(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H30N4O2/c1-6-25(15-18-22-13-14-24(18)5)20(27)12-11-19(26)23-17-10-8-7-9-16(17)21(2,3)4/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,23,26)
• InChIKey: XTVBKHJEDGZGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-tert-butylphenyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(2-tert-butylphenyl)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]succinamide
• 别名: N'-(2-tert-butylphenyl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.127611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9322133
• LogD (pH = 7.4): 2.463267
• Log P: 2.4809382
• 摩尔折射率: 108.6355 cm^3
• 极化性: 41.078686 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8