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

• ChemBase编号: 666184
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)O)OC)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1O)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H21N3O3/c1-12-4-5-15(6-13(12)2)24-11-14(10-22-24)16-8-21(26)23-18-9-20(27-3)19(25)7-17(16)18/h4-7,9-11,16,25H,8H2,1-3H3,(H,23,26)
• InChIKey: RLRKCPWIWVNNCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.833648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5888114
• LogD (pH = 7.4): 3.5872798
• Log P: 3.5888667
• 摩尔折射率: 105.7177 cm^3
• 极化性: 39.63298 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: 2.85
• LOG S: -4.79
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3