2-methoxy-N-[4-(2-methoxypyrimidin-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 415641
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)COC)c1cnc(nc1)OC
• Canonical SMILES: COCC(=O)Nc1ccc2c(c1)NC(=O)CC2c1cnc(nc1)OC
• InChI: InChI=1S/C17H18N4O4/c1-24-9-16(23)20-11-3-4-12-13(6-15(22)21-14(12)5-11)10-7-18-17(25-2)19-8-10/h3-5,7-8,13H,6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: RWWXVSKIGLELLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-(2-methoxypyrimidin-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[4-(2-methoxypyrimidin-5-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: 2-methoxy-N-[4-(2-methoxypyrimidin-5-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.699398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5986287
• LogD (pH = 7.4): 0.598633
• Log P: 0.59863514
• 摩尔折射率: 93.2194 cm^3
• 极化性: 34.12344 Å^3
• 极化表面积: 102.44 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.03
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 5