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

• ChemBase编号: 523880
• 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(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H20N4O2/c1-14-6-2-5-9-17(14)23-10-12-24(13-11-23)20(26)18-21-16-8-4-3-7-15(16)19(25)22-18/h2-9H,10-13H2,1H3,(H,21,22,25)
• InChIKey: HGKXBCAMOVGFSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7616405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6172984
• LogD (pH = 7.4): 2.4892325
• Log P: 2.6251054
• 摩尔折射率: 102.3902 cm^3
• 极化性: 37.16915 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: -4.68
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2