7-hydroxy-4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 336166
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)C1c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H19N3O3/c1-12-9-15-16(10-19(25)22-17(15)11-18(12)24)20-21-7-8-23(20)13-3-5-14(26-2)6-4-13/h3-9,11,16,24H,10H2,1-2H3,(H,22,25)
• InChIKey: OKDCGAFZRVHDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5332775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4481466
• LogD (pH = 7.4): 2.860584
• Log P: 2.874369
• 摩尔折射率: 109.7145 cm^3
• 极化性: 37.87718 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.61
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3