N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 436481
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cn(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H22N2O3/c1-22(13-12-19(24)15-8-4-3-5-9-15)21(26)17-14-23(2)18-11-7-6-10-16(18)20(17)25/h3-11,14,19,24H,12-13H2,1-2H3
• InChIKey: SROKPSFLGUPRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-4-oxoquinoline-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,1-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1676087
• LogD (pH = 7.4): 2.1676128
• Log P: 2.1676128
• 摩尔折射率: 102.3839 cm^3
• 极化性: 38.534313 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5