2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 858512
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H17FN4O3/c21-14-5-3-4-13(10-14)11-24-8-9-25(12-17(24)26)20(28)18-22-16-7-2-1-6-15(16)19(27)23-18/h1-7,10H,8-9,11-12H2,(H,22,23,27)
• InChIKey: KZIHNBJXNUCJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.751411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1853372
• LogD (pH = 7.4): 1.0490588
• Log P: 1.1874871
• 摩尔折射率: 101.3606 cm^3
• 极化性: 37.051937 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3