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

• ChemBase编号: 586766
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1(c(=O)c2c(nc1)c(ccc2)C)C(c1nc(no1)c1cnccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2C)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N5O2/c1-11-5-3-7-14-15(11)20-10-23(18(14)24)12(2)17-21-16(22-25-17)13-6-4-8-19-9-13/h3-10,12H,1-2H3
• InChIKey: RWLXMPDJRNYONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}quinazolin-4-one
• 别名: 8-methyl-3-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]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): 2.654254
• LogD (pH = 7.4): 2.660633
• Log P: 2.660715
• 摩尔折射率: 105.1411 cm^3
• 极化性: 34.52767 Å^3
• 极化表面积: 84.48 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.61
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3