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

• ChemBase编号: 777361
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C21H21N3O3/c1-11-4-5-12(2)13(6-11)21-16(10-22-24-21)14-8-20(26)23-17-9-18(25)19(27-3)7-15(14)17/h4-7,9-10,14,25H,8H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: DFHIUJPXZJZNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.840149
• LogD (pH = 7.4): 3.8376846
• Log P: 3.8403077
• 摩尔折射率: 105.8076 cm^3
• 极化性: 40.31429 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.68
• LOG S: -4.14
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3