7-hydroxy-6-methoxy-4-(quinolin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 687073
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c12C(c3c4c(ncc3)cccc4)CC(=O)Nc1cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccnc2c1cccc2
• InChI: InChI=1S/C19H16N2O3/c1-24-18-8-14-13(9-19(23)21-16(14)10-17(18)22)11-6-7-20-15-5-3-2-4-12(11)15/h2-8,10,13,22H,9H2,1H3,(H,21,23)
• InChIKey: OJOIPIGDHZJINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methoxy-4-(quinolin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methoxy-4-(quinolin-4-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methoxy-3,4-dihydro-4,4'-biquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.614956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.60087
• LogD (pH = 7.4): 2.6308064
• Log P: 2.6338599
• 摩尔折射率: 91.1949 cm^3
• 极化性: 35.648014 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 2