4-(2-butyl-1H-imidazol-4-yl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 754369
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc([nH]c1)CCCC)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C17H21N3O3/c1-3-4-5-16-18-9-13(19-16)11-7-17(22)20-12-8-14(21)15(23-2)6-10(11)12/h6,8-9,11,21H,3-5,7H2,1-2H3,(H,18,19)(H,20,22)
• InChIKey: FMSHBJITFWCOGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614221
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0742221
• LogD (pH = 7.4): 2.102786
• Log P: 2.2003562
• 摩尔折射率: 88.1001 cm^3
• 极化性: 33.150986 Å^3
• 极化表面积: 87.24 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: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5