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

• ChemBase编号: 576091
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@H](CO)C)c1cc2c(OCO2)cc1
• Canonical SMILES: OC[C@@H](NC(=O)Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C15H18N4O5/c1-9(7-20)16-14(21)6-18-15(22)19(10(2)17-18)11-3-4-12-13(5-11)24-8-23-12/h3-5,9,20H,6-8H2,1-2H3,(H,16,21)/t9-/m0/s1
• InChIKey: BHNIGEZVCJWACG-VIFPVBQESA-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-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]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-[(1S)-2-hydroxy-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.320758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2101246
• LogD (pH = 7.4): -0.21012464
• Log P: -0.2101246
• 摩尔折射率: 82.0181 cm^3
• 极化性: 31.827291 Å^3
• 极化表面积: 103.7 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: 2
• Log P: -1.6
• LOG S: -1.58
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5