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

• ChemBase编号: 419200
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O2/c1-14-6-5-9-18(15(14)2)24-10-12-25(13-11-24)21(27)19-22-17-8-4-3-7-16(17)20(26)23-19/h3-9H,10-13H2,1-2H3,(H,22,23,26)
• InChIKey: IOSQCQXSJNSRLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.761656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1281145
• LogD (pH = 7.4): 3.0026221
• Log P: 3.1385267
• 摩尔折射率: 107.4314 cm^3
• 极化性: 38.93203 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: 1.42
• LOG S: -5.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2