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

• ChemBase编号: 613987
• 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)Cn1c(=O)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1ccccc1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N5O4/c19-15(24)10-16-20-17(11-22-6-2-1-3-18(22)25)23(21-16)12-4-5-13-14(9-12)27-8-7-26-13/h1-6,9H,7-8,10-11H2,(H2,19,24)
• InChIKey: FCXNHJSDDOARKI-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-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-oxopyridin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-oxopyridin-1(2H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.250115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6870206
• LogD (pH = 7.4): 0.6870683
• Log P: 0.6870689
• 摩尔折射率: 98.1655 cm^3
• 极化性: 36.814297 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 5