N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 572549
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cc2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-18-10-6-5-9-15(18)12-17(20(22)25)19(24)21-16(13-23)11-14-7-3-2-4-8-14/h2-10,12,16,23H,11,13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: XBPJIHWAIJGMMS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8479842
• LogD (pH = 7.4): 1.8479841
• Log P: 1.8479843
• 摩尔折射率: 96.5184 cm^3
• 极化性: 36.77695 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.76
• LOG S: -3.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5