N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(5-oxo-3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 767347
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1(c(nn(c1=O)CC(=O)NCc1onc(c1)C)c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)CNC(=O)Cn1nc(n(c1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19N5O3/c1-15-12-18(29-24-15)13-22-19(27)14-25-21(28)26(17-10-6-3-7-11-17)20(23-25)16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,27)
• InChIKey: BFBBWBXCBZZCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(5-oxo-3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-[(3-methyl-5-isoxazolyl)methyl]-2-(5-oxo-3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.736782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4347289
• LogD (pH = 7.4): 2.4347312
• Log P: 2.4347332
• 摩尔折射率: 106.7342 cm^3
• 极化性: 40.00948 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.53
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 6