7-hydroxy-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 608031
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(c2c(n3nccc3)ccc(c2)OC)c2c(NC(=O)C1)cc(c(c2)C)O
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc(C)c(c2)O)n1cccn1
• InChI: InChI=1S/C20H19N3O3/c1-12-8-15-14(10-20(25)22-17(15)11-19(12)24)16-9-13(26-2)4-5-18(16)23-7-3-6-21-23/h3-9,11,14,24H,10H2,1-2H3,(H,22,25)
• InChIKey: CBEZZCZOTSJLTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0753486
• LogD (pH = 7.4): 3.0722945
• Log P: 3.0754452
• 摩尔折射率: 100.6765 cm^3
• 极化性: 37.868484 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: 2.94
• LOG S: -4.25
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3