N-tert-butyl-2-methyl-3-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamido}benzamide

• ChemBase编号: 479892
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-13(2)18-22-11-12-25(18)15(4)19(26)23-17-10-8-9-16(14(17)3)20(27)24-21(5,6)7/h8-13,15H,1-7H3,(H,23,26)(H,24,27)
• InChIKey: UPFCOIDUSNBULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamido}benzamide
• IUPAC传统名: N-tert-butyl-3-[2-(2-isopropylimidazol-1-yl)propanamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.050354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6171062
• LogD (pH = 7.4): 3.4351819
• Log P: 3.5677855
• 摩尔折射率: 109.2293 cm^3
• 极化性: 40.865788 Å^3
• 极化表面积: 76.02 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: 2.02
• LOG S: -3.63
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6