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

• ChemBase编号: 379012
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H17FN4O2/c20-13-5-7-14(8-6-13)23-9-11-24(12-10-23)19(26)17-21-16-4-2-1-3-15(16)18(25)22-17/h1-8H,9-12H2,(H,21,22,25)
• InChIKey: LMAVYXSBBLUCFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7616134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2513459
• LogD (pH = 7.4): 2.118571
• Log P: 2.254386
• 摩尔折射率: 97.5654 cm^3
• 极化性: 35.107292 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: 0.79
• LOG S: -5.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2