4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 702833
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)C1CC(=O)Nc2c1cc(C)c(c2)O)C
• InChI: InChI=1S/C16H19N3O2/c1-4-14-17-9(3)16(19-14)11-6-15(21)18-12-7-13(20)8(2)5-10(11)12/h5,7,11,20H,4,6H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: KGNPFBRGZPJGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535572
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.60918427
• LogD (pH = 7.4): 1.6903253
• Log P: 1.8258461
• 摩尔折射率: 82.42 cm^3
• 极化性: 30.46876 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.35
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2