methyl 2-{[2-(propan-2-yl)quinolin-4-yl]formamido}acetate

• ChemBase编号: 222440
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(cc(nc2c1cccc2)C(C)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cc(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C16H18N2O3/c1-10(2)14-8-12(16(20)17-9-15(19)21-3)11-6-4-5-7-13(11)18-14/h4-8,10H,9H2,1-3H3,(H,17,20)
• InChIKey: AGRGUNSNGVQJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(propan-2-yl)quinolin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-[(2-isopropylquinolin-4-yl)formamido]acetate

登记号

• PubChem SID: 164278350
• PubChem CID: 39378095

理论计算性质

• Acid pKa: 14.991535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2020783
• LogD (pH = 7.4): 2.2039623
• Log P: 2.2039864
• 摩尔折射率: 78.601 cm^3
• 极化性: 31.510891 Å^3
• 极化表面积: 68.29 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: Derivatives & analogs of Natural Compounds