N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 222971
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCCc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C18H17N3O3/c1-21-16(20-15-5-3-2-4-14(15)18(21)24)17(23)19-11-10-12-6-8-13(22)9-7-12/h2-9,22H,10-11H2,1H3,(H,19,23)
• InChIKey: YPVIKXYDKRWQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-4-oxoquinazoline-2-carboxamide

登记号

• PubChem SID: 164278881
• PubChem CID: 45490612

理论计算性质

• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.504579
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0829692
• LogD (pH = 7.4): 2.0796328
• Log P: 2.083013
• 摩尔折射率: 92.1489 cm^3
• 极化性: 33.76222 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds