methyl (2S)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]-3-phenylpropanoate

• ChemBase编号: 226281
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)n(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-23-18-11-7-6-10-15(18)16(13-19(23)24)20(25)22-17(21(26)27-2)12-14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3,(H,22,25)/t17-/m0/s1
• InChIKey: RIPBNQYPSRYAMO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)formamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(1-methyl-2-oxoquinolin-4-yl)formamido]-3-phenylpropanoate

登记号

• PubChem SID: 164282191
• PubChem CID: 71692236

理论计算性质

• Acid pKa: 12.291827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2179933
• LogD (pH = 7.4): 2.217992
• Log P: 2.217997
• 摩尔折射率: 101.0798 cm^3
• 极化性: 38.764175 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds