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

• ChemBase编号: 494867
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NCc1nocc1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1ccon1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O3/c1-2-3-15-20-23(14-6-4-12(18)5-7-14)17(25)22(15)11-16(24)19-10-13-8-9-26-21-13/h4-9H,2-3,10-11H2,1H3,(H,19,24)
• InChIKey: TWNUYYAETPXCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3388605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3598084
• LogD (pH = 7.4): 2.3598042
• Log P: 2.3598084
• 摩尔折射率: 95.1052 cm^3
• 极化性: 36.149273 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: 2.11
• LOG S: -3.74
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 7