methyl (2S)-2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}propanoate

• ChemBase编号: 509999
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN([C@H](C(=O)OC)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN([C@H](C(=O)OC)C)C
• InChI: InChI=1S/C17H22N2O4/c1-5-23-14-6-7-15-12(9-14)8-13(16(20)18-15)10-19(3)11(2)17(21)22-4/h6-9,11H,5,10H2,1-4H3,(H,18,20)/t11-/m0/s1
• InChIKey: BUOXAFRSUPLIIP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}propanoate
• IUPAC传统名: methyl (2S)-2-{[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}propanoate
• 别名: methyl N-[(6-ethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methyl-L-alaninate

理论计算性质

JChem

• Acid pKa: 14.065119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95091647
• LogD (pH = 7.4): 1.7793895
• Log P: 1.8124465
• 摩尔折射率: 89.6972 cm^3
• 极化性: 33.860012 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.87
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 7