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

• ChemBase编号: 316099
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H](c1ccccc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C20H20N4O4/c1-13(15-6-4-3-5-7-15)21-19(25)11-23-20(26)24(14(2)22-23)16-8-9-17-18(10-16)28-12-27-17/h3-10,13H,11-12H2,1-2H3,(H,21,25)/t13-/m1/s1
• InChIKey: IJSIHXMRCIPTSS-CYBMUJFWSA-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-[(1R)-1-phenylethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-phenylethyl]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-[(1R)-1-phenylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.567245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2044506
• LogD (pH = 7.4): 2.2044504
• Log P: 2.2044506
• 摩尔折射率: 100.3384 cm^3
• 极化性: 38.84499 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: 0.86
• LOG S: -2.71
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5