4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 318325
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N4O3/c1-24-21(27)19-9-4-3-8-18(19)20(23-24)22(28)26-12-10-25(11-13-26)15-16-6-5-7-17(14-16)29-2/h3-9,14H,10-13,15H2,1-2H3
• InChIKey: VBZNTCDGPQSSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-2-methylphthalazin-1-one
• 别名: 4-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-2-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0252298
• LogD (pH = 7.4): 2.0202382
• Log P: 2.0726352
• 摩尔折射率: 111.4294 cm^3
• 极化性: 41.991768 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3