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

• ChemBase编号: 670336
• 分子式: C17H13N5O3
• 平均质量: 335.31682
• 单一同位素质量: 335.1018393
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)OC)Cc1nc(no1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)n(cn2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H13N5O3/c1-24-11-5-6-13-12(8-11)17(23)22(10-19-13)9-15-20-16(21-25-15)14-4-2-3-7-18-14/h2-8,10H,9H2,1H3
• InChIKey: UEZKGWAVAVIWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-methoxy-3-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinazolin-4-one
• 别名: 6-methoxy-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8262312
• LogD (pH = 7.4): 1.827426
• Log P: 1.8274412
• 摩尔折射率: 101.6972 cm^3
• 极化性: 33.475857 Å^3
• 极化表面积: 93.71 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: 7
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.32
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 4