5-methyl-3-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 535376
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)c2c(nc1)cccc2C)C(c1nc(no1)C(C)C)C
• Canonical SMILES: CC(c1noc(n1)C(n1cnc2c(c1=O)c(C)ccc2)C)C
• InChI: InChI=1S/C16H18N4O2/c1-9(2)14-18-15(22-19-14)11(4)20-8-17-12-7-5-6-10(3)13(12)16(20)21/h5-9,11H,1-4H3
• InChIKey: LZFNDFYTAZLRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylquinazolin-4-one
• 别名: 3-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2364671
• LogD (pH = 7.4): 3.2367702
• Log P: 3.236774
• 摩尔折射率: 85.7127 cm^3
• 极化性: 30.604513 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.78
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3