N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 390905
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)[nH]cnc1
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1[nH]cnc1)NC(C)(C)C
• InChI: InChI=1S/C16H20N4O2/c1-10-11(14(21)20-16(2,3)4)6-5-7-12(10)19-15(22)13-8-17-9-18-13/h5-9H,1-4H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: OFQIXOVKKGSWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-3H-imidazole-4-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.999938
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4114887
• LogD (pH = 7.4): 1.4972026
• Log P: 1.5083591
• 摩尔折射率: 87.2457 cm^3
• 极化性: 31.733536 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.38
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4