2-[4-(4-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 696003
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2/c1-14-6-8-15(9-7-14)23-10-12-24(13-11-23)20(26)18-21-17-5-3-2-4-16(17)19(25)22-18/h2-9H,10-13H2,1H3,(H,21,22,25)
• InChIKey: HBPMNCBTTZMLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methylphenyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(4-methylphenyl)piperazine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.7616634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6133833
• LogD (pH = 7.4): 2.4891846
• Log P: 2.6251054
• 摩尔折射率: 102.3902 cm^3
• 极化性: 37.168247 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2