7-hydroxy-6-methyl-4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 845953
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: n1c(C2c3c(NC(=O)C2)cc(c(c3)C)O)c(oc1c1ccccc1)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1nc(oc1C)c1ccccc1)C
• InChI: InChI=1S/C20H18N2O3/c1-11-8-14-15(9-18(24)21-16(14)10-17(11)23)19-12(2)25-20(22-19)13-6-4-3-5-7-13/h3-8,10,15,23H,9H2,1-2H3,(H,21,24)
• InChIKey: LSDFWASRQPHJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 106.4144 cm^3
• 极化性: 36.29592 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.534169
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4433577
• LogD (pH = 7.4): 3.4402454
• Log P: 3.4434042

Provided by Chembridge

• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.89