3-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 399477
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(=O)n(cnc2c1cccc2)CCc1nc(no1)CCC
• Canonical SMILES: CCCc1noc(n1)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H16N4O2/c1-2-5-13-17-14(21-18-13)8-9-19-10-16-12-7-4-3-6-11(12)15(19)20/h3-4,6-7,10H,2,5,8-9H2,1H3
• InChIKey: RXHQAPGQLABYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-4-one
• 别名: 3-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2856886
• LogD (pH = 7.4): 2.286815
• Log P: 2.2868292
• 摩尔折射率: 80.9035 cm^3
• 极化性: 28.845972 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.19
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5