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

• ChemBase编号: 376127
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c24-14-7-5-13(6-8-14)22-9-11-23(12-10-22)19(26)17-20-16-4-2-1-3-15(16)18(25)21-17/h1-8,24H,9-12H2,(H,20,21,25)
• InChIKey: DVCFYDBYFXXHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.76052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7764379
• LogD (pH = 7.4): 1.6713742
• Log P: 1.8081186
• 摩尔折射率: 99.3299 cm^3
• 极化性: 36.029472 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -4.26
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2