2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

• ChemBase编号: 426260
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)CC(c2c1cccc2)CNC(=O)Cc1c(=O)[nH][nH]c(=O)c1)C
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)NCC1CC(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O4/c1-21-13-5-3-2-4-12(13)11(8-16(21)24)9-18-14(22)6-10-7-15(23)19-20-17(10)25/h2-5,7,11H,6,8-9H2,1H3,(H,18,22)(H,19,23)(H,20,25)
• InChIKey: ZMMWIEXEYVYLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.024849
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.449805
• LogD (pH = 7.4): -1.450705
• Log P: -1.4497936
• 摩尔折射率: 89.4346 cm^3
• 极化性: 33.786537 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4