3-methyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 580933
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1c(noc1c1cc2c(c(=O)n(cn2)C)cc1)C1COCC1
• Canonical SMILES: Cn1cnc2c(c1=O)ccc(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14N4O3/c1-19-8-16-12-6-9(2-3-11(12)15(19)20)14-17-13(18-22-14)10-4-5-21-7-10/h2-3,6,8,10H,4-5,7H2,1H3
• InChIKey: FGPHITRLGSAHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]quinazolin-4-one
• 别名: 3-methyl-7-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2148367
• LogD (pH = 7.4): 1.2158947
• Log P: 1.2159083
• 摩尔折射率: 92.1339 cm^3
• 极化性: 29.519182 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.86
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2