N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 688846
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1cncc1)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-10-16(2)20(17(3)11-15)24-19(27)5-4-18(26)23-12-21(6-7-21)13-25-9-8-22-14-25/h8-11,14H,4-7,12-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: KOKJNLXAAMMEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N'-mesitylsuccinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9353119
• LogD (pH = 7.4): 2.3995616
• Log P: 2.4676526
• 摩尔折射率: 107.4198 cm^3
• 极化性: 40.282436 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.833492

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8