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

• ChemBase编号: 500414
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)c1cn(c(=O)cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(=O)n(c1)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N5O4/c1-22-10-11(2-5-17(22)25)18-20-16(9-15(19)24)21-23(18)12-3-4-13-14(8-12)27-7-6-26-13/h2-5,8,10H,6-7,9H2,1H3,(H2,19,24)
• InChIKey: JTQDNRQXVWDJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxopyridin-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.290133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8585321
• LogD (pH = 7.4): 0.8585322
• Log P: 0.8585322
• 摩尔折射率: 98.0801 cm^3
• 极化性: 36.887516 Å^3
• 极化表面积: 112.57 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 4