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

• ChemBase编号: 379876
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)n(nc1CCC)c1ccccc1)CC(=O)NCc1c(onc1C)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-4-8-17-21-24(15-9-6-5-7-10-15)19(26)23(17)12-18(25)20-11-16-13(2)22-27-14(16)3/h5-7,9-10H,4,8,11-12H2,1-3H3,(H,20,25)
• InChIKey: CNNPUIOZQVLMOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0051808
• LogD (pH = 7.4): 2.0052228
• Log P: 2.0052235
• 摩尔折射率: 100.5638 cm^3
• 极化性: 37.737003 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 7