3-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 667542
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C21H20N2O4/c1-10-4-11(2)20-12(5-10)6-15(21(26)23-20)13-8-19(25)22-16-9-17(24)18(27-3)7-14(13)16/h4-7,9,13,24H,8H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: ZTIFHMBSJLSTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-6,8-dimethyl-1H-quinolin-2-one
• 别名: 7'-hydroxy-6'-methoxy-6,8-dimethyl-3',4'-dihydro-3,4'-biquinoline-2,2'(1H,1'H)-dione

理论计算性质

JChem

• Acid pKa: 9.6148205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0090404
• LogD (pH = 7.4): 3.0064518
• Log P: 3.0090737
• 摩尔折射率: 105.8931 cm^3
• 极化性: 38.39487 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 1.75
• LOG S: -3.35
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 2