2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 826320
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1OCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC1CCCO1
• InChI: InChI=1S/C17H20N4O5/c1-11-19-20(9-16(22)18-8-13-3-2-6-24-13)17(23)21(11)12-4-5-14-15(7-12)26-10-25-14/h4-5,7,13H,2-3,6,8-10H2,1H3,(H,18,22)
• InChIKey: INWHYMSFFGYZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.547315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4819914
• LogD (pH = 7.4): 0.48199138
• Log P: 0.4819914
• 摩尔折射率: 89.5617 cm^3
• 极化性: 34.835663 Å^3
• 极化表面积: 92.7 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: -1.37
• LOG S: -1.97
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5