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

• ChemBase编号: 577787
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1=CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC1=CCCCC1
• InChI: InChI=1S/C19H22N4O4/c1-13-21-22(11-18(24)20-10-14-5-3-2-4-6-14)19(25)23(13)15-7-8-16-17(9-15)27-12-26-16/h5,7-9H,2-4,6,10-12H2,1H3,(H,20,24)
• InChIKey: QHRBDKURCUEPMI-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-(cyclohex-1-en-1-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-(cyclohex-1-en-1-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-(1-cyclohexen-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.641243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8500599
• LogD (pH = 7.4): 1.8500599
• Log P: 1.8500599
• 摩尔折射率: 97.825 cm^3
• 极化性: 37.510254 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5