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

• ChemBase编号: 586314
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(C(c3cc(Cn4nccc4)c(cc3)OC)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C21H21N3O3/c1-13-8-17-16(10-21(26)23-18(17)11-19(13)25)14-4-5-20(27-2)15(9-14)12-24-7-3-6-22-24/h3-9,11,16,25H,10,12H2,1-2H3,(H,23,26)
• InChIKey: PGSHMVMHUHBCEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.141797
• LogD (pH = 7.4): 3.1388087
• Log P: 3.14196
• 摩尔折射率: 115.8308 cm^3
• 极化性: 38.959557 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.59
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4