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

• ChemBase编号: 221841
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O4/c1-9(2)14(16(21)22-3)18-15(20)11-8-13(19)17-12-7-5-4-6-10(11)12/h4-9,14H,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1
• InChIKey: LNEOPLNLUHIYKC-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277751
• PubChem CID: 40814130

理论计算性质

• Acid pKa: 12.221605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5850852
• LogD (pH = 7.4): 1.5850939
• Log P: 1.5850998
• 摩尔折射率: 82.3405 cm^3
• 极化性: 31.038797 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds