N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 498085
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)ncc[nH]1
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C16H20N4O3/c1-10(2)8-14(21)20-12-5-4-11(9-13(12)23-3)19-16(22)15-17-6-7-18-15/h4-7,9-10H,8H2,1-3H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: YCXUGGZXBRJEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8350264
• LogD (pH = 7.4): 1.831812
• Log P: 1.8363682
• 摩尔折射率: 89.1262 cm^3
• 极化性: 32.713776 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.79
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6