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

• ChemBase编号: 225939
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(=O)n(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)9-14(18(23)24-4)19-17(22)13-10-16(21)20(3)15-8-6-5-7-12(13)15/h5-8,10-11,14H,9H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: WTGIJYGXNOZQDR-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281849
• PubChem CID: 71691938

理论计算性质

• Acid pKa: 12.40258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8157734
• LogD (pH = 7.4): 1.815777
• Log P: 1.8157809
• 摩尔折射率: 90.1344 cm^3
• 极化性: 34.708866 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