N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 363707
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CC(C(NC(=O)c1cc(=O)[nH]c2c1cc(C)cc2)Cn1cncc1)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)17(10-23-7-6-20-11-23)22-19(25)15-9-18(24)21-16-5-4-13(3)8-14(15)16/h4-9,11-12,17H,10H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: JEPKSWWSHXUWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.616699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6979252
• LogD (pH = 7.4): 2.1622953
• Log P: 2.2293816
• 摩尔折射率: 98.3934 cm^3
• 极化性: 36.575504 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5