2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide

• ChemBase编号: 353670
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-14-17-9-5-6-10-18(17)21(28)25(23-14)13-19(26)22-15-11-20(27)24(12-15)16-7-3-2-4-8-16/h2-10,15H,11-13H2,1H3,(H,22,26)
• InChIKey: AHOLEELPPRFDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(5-oxo-1-phenylpyrrolidin-3-yl)acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(5-oxo-1-phenyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.905802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85503304
• LogD (pH = 7.4): 0.8550329
• Log P: 0.85503304
• 摩尔折射率: 103.5749 cm^3
• 极化性: 39.16591 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4