3-[2-(2-hydroxyethoxy)ethyl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 359825
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)CCOCCO
• Canonical SMILES: OCCOCCn1cnc2c(c1=O)cc(cc2C)C
• InChI: InChI=1S/C14H18N2O3/c1-10-7-11(2)13-12(8-10)14(18)16(9-15-13)3-5-19-6-4-17/h7-9,17H,3-6H2,1-2H3
• InChIKey: AGVGENIZPWTFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-6,8-dimethylquinazolin-4-one
• 别名: 3-[2-(2-hydroxyethoxy)ethyl]-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2305218
• LogD (pH = 7.4): 1.2380857
• Log P: 1.2381831
• 摩尔折射率: 75.2143 cm^3
• 极化性: 27.211132 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.01
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5