methyl 2-(3-methylphenyl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]acetate

• ChemBase编号: 631985
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(C(=O)NC(C(=O)OC)c2cc(ccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O4/c1-12-6-5-7-13(10-12)18(20(25)26-2)22-19(24)15-11-17(23)21-16-9-4-3-8-14(15)16/h3-11,18H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: AWMUVMNDZZKGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-[(2-oxo-1H-quinolin-4-yl)formamido]acetate
• 别名: methyl (3-methylphenyl){[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 11.908684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5786908
• LogD (pH = 7.4): 2.578679
• Log P: 2.5786912
• 摩尔折射率: 98.2501 cm^3
• 极化性: 36.845936 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 5