2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 441166
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N4O3/c1-17-7-8-19(9-12(17)20)15(22)13-10-5-3-4-6-11(10)14(21)18(2)16-13/h3-6H,7-9H2,1-2H3
• InChIKey: FKVQTCORMRJFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-(4-methyl-3-oxopiperazine-1-carbonyl)phthalazin-1-one
• 别名: 2-methyl-4-[(4-methyl-3-oxo-1-piperazinyl)carbonyl]-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 18.483288
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3944183
• LogD (pH = 7.4): -0.3944183
• Log P: -0.3944183
• 摩尔折射率: 80.0347 cm^3
• 极化性: 29.631514 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.004
• LOG S: -0.73
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1