1-[(3R)-3-hydroxy-3-phenylpropyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 348215
• 分子式: C19H19NO2
• 平均质量: 293.35966
• 单一同位素质量: 293.14157885
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CCn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H19NO2/c1-14-13-19(22)16-9-5-6-10-17(16)20(14)12-11-18(21)15-7-3-2-4-8-15/h2-10,13,18,21H,11-12H2,1H3/t18-/m1/s1
• InChIKey: GUHOUAWSGQFWBI-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3-phenylpropyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3-phenylpropyl]-2-methylquinolin-4-one
• 别名: 1-[(3R)-3-hydroxy-3-phenylpropyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 14.472427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.140759
• LogD (pH = 7.4): 3.142017
• Log P: 3.1420329
• 摩尔折射率: 90.5131 cm^3
• 极化性: 33.658348 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.88
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 4