2-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 681190
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-24-21(27)19-10-6-5-9-18(19)20(23-24)22(28)26-13-11-25(12-14-26)15-16-29-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: SFIZIVDXTWGBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]phthalazin-1-one
• 别名: 2-methyl-4-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0229211
• LogD (pH = 7.4): 2.0866787
• Log P: 2.149883
• 摩尔折射率: 110.9058 cm^3
• 极化性: 41.996376 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5