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

• ChemBase编号: 490941
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c12c(C(CC(=O)N1)c1cnc(Oc3ccccc3)cc1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H18N2O3/c1-13-9-17-16(10-20(25)23-18(17)11-19(13)24)14-7-8-21(22-12-14)26-15-5-3-2-4-6-15/h2-9,11-12,16,24H,10H2,1H3,(H,23,25)
• InChIKey: FTGSGWLDWRXCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0242662
• LogD (pH = 7.4): 4.0212197
• Log P: 4.02437
• 摩尔折射率: 100.249 cm^3
• 极化性: 37.708717 Å^3
• 极化表面积: 71.45 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: 3.24
• LOG S: -4.49
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3