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

• ChemBase编号: 733572
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC1COCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCC1CCCOC1
• InChI: InChI=1S/C18H22N4O5/c1-12-20-21(9-17(23)19-8-13-3-2-6-25-10-13)18(24)22(12)14-4-5-15-16(7-14)27-11-26-15/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,19,23)
• InChIKey: LKMZSJJDRLHCPO-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-(oxan-3-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-(oxan-3-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-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.6902075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.526746
• LogD (pH = 7.4): 0.5267459
• Log P: 0.526746
• 摩尔折射率: 94.5017 cm^3
• 极化性: 36.661697 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: -0.98
• LOG S: -2.4
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5