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

• ChemBase编号: 525449
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-3-6-13-17-14(21-18-13)10(2)19-9-16-12-8-5-4-7-11(12)15(19)20/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: YTSUOYWWEXDEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]quinazolin-4-one
• 别名: 3-[1-(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): 2.6201396
• LogD (pH = 7.4): 2.6205397
• Log P: 2.6205447
• 摩尔折射率: 80.698 cm^3
• 极化性: 28.844809 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.36
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4