3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 468782
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C(C)C)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(c1nn(c(n1)c1ccc([nH]c1=O)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H20N4O3/c1-11(2)17-21-18(14-6-4-12(3)20-19(14)24)23(22-17)13-5-7-15-16(10-13)26-9-8-25-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,24)
• InChIKey: ZCXXFUCHBOQPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.304278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.023956
• LogD (pH = 7.4): 3.0239077
• Log P: 3.023957
• 摩尔折射率: 100.1127 cm^3
• 极化性: 37.39763 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 3.09
• LOG S: -4.41
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3