N-(4-hydroxyphenyl)-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide

• ChemBase编号: 222077
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-16-11-9-15(10-12-16)22-19(25)8-2-1-5-13-23-14-21-18-7-4-3-6-17(18)20(23)26/h3-4,6-7,9-12,14,24H,1-2,5,8,13H2,(H,22,25)
• InChIKey: QWCJRIYVYUOEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxyphenyl)-6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamide
• IUPAC传统名: N-(4-hydroxyphenyl)-6-(4-oxoquinazolin-3-yl)hexanamide

登记号

• PubChem SID: 164277987
• PubChem CID: 39377629

理论计算性质

• Acid pKa: 9.461598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9698503
• LogD (pH = 7.4): 2.9681933
• Log P: 2.971949
• 摩尔折射率: 102.7953 cm^3
• 极化性: 37.42898 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds