7-hydroxy-4-(8-hydroxyquinolin-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 742702
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: n1c(C2c3c(NC(=O)C2)cc(c(c3)C)O)ccc2c1c(O)ccc2
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C19H16N2O3/c1-10-7-12-13(8-18(24)20-15(12)9-17(10)23)14-6-5-11-3-2-4-16(22)19(11)21-14/h2-7,9,13,22-23H,8H2,1H3,(H,20,24)
• InChIKey: XZMOOPBFKVODNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(8-hydroxyquinolin-2-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(8-hydroxyquinolin-2-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7',8-dihydroxy-6'-methyl-3',4'-dihydro-2,4'-biquinolin-2'(1'H)-one

理论计算性质

JChem

• Acid pKa: 9.114651
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1222427
• LogD (pH = 7.4): 3.1227968
• Log P: 3.1312704
• 摩尔折射率: 91.3559 cm^3
• 极化性: 35.50172 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.15
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 1