7-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 857556
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1(c(nc(n1)C)c1cc2c(NC(=O)CO2)cc1)c1nc(ccc1)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)c1nc(nn1c1cccc(n1)C)C
• InChI: InChI=1S/C17H15N5O2/c1-10-4-3-5-15(18-10)22-17(19-11(2)21-22)12-6-7-13-14(8-12)24-9-16(23)20-13/h3-8H,9H2,1-2H3,(H,20,23)
• InChIKey: SGHMGCQGEPFNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[5-methyl-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.429543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.331091
• LogD (pH = 7.4): 2.3313663
• Log P: 2.3314095
• 摩尔折射率: 100.835 cm^3
• 极化性: 33.585396 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.2
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 2