6-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 835886
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(C(=O)NCCc3[nH]c(=O)cc(n3)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H20N4O4/c1-10-7-16(23)22-15(20-10)5-6-19-18(25)13-9-17(24)21-14-4-3-11(26-2)8-12(13)14/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,19,25)(H,21,24)(H,20,22,23)
• InChIKey: NLBSFHQWQFRNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.247029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37032318
• LogD (pH = 7.4): -0.37567344
• Log P: -0.37024394
• 摩尔折射率: 96.917 cm^3
• 极化性: 35.801754 Å^3
• 极化表面积: 108.89 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: 5
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.75
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 5