2-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 410011
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-15-6-8-17(9-7-15)24-11-10-23(13-20(24)27)19(26)14-25-21(28)18-5-3-2-4-16(18)12-22-25/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: YEBWUKUQYWGPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.095295
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4502056
• LogD (pH = 7.4): 1.4502056
• Log P: 1.4502056
• 摩尔折射率: 105.3244 cm^3
• 极化性: 39.0906 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3