methyl 2-{[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}acetate

• ChemBase编号: 484573
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C15H18N2O4/c1-17(9-14(18)21-3)8-11-6-10-4-5-12(20-2)7-13(10)16-15(11)19/h4-7H,8-9H2,1-3H3,(H,16,19)
• InChIKey: QUOCHGNMECMADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl](methyl)amino}acetate
• 别名: methyl N-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.197268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23576021
• LogD (pH = 7.4): 0.868241
• Log P: 0.8868743
• 摩尔折射率: 80.4547 cm^3
• 极化性: 30.18669 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.15
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6