N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 859959
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-15-7-5-6-8-16(15)19(27)24(22-13)11-17(25)21-14-9-18(26)23(10-14)12-20(2,3)4/h5-8,14H,9-12H2,1-4H3,(H,21,25)
• InChIKey: DJGBPVMFKFHJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81937855
• LogD (pH = 7.4): 0.81937855
• Log P: 0.8193786
• 摩尔折射率: 101.9396 cm^3
• 极化性: 38.80045 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.37
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5