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

• ChemBase编号: 474073
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: n1(c(=O)n(nc1C)c1c(Cl)cccc1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)Cn1c(C)nn(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN5O3/c1-11(14-8-9-26-20-14)21(3)16(24)10-22-12(2)19-23(17(22)25)15-7-5-4-6-13(15)18/h4-9,11H,10H2,1-3H3
• InChIKey: QOTYSRJUQSARAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.128939
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0071442
• LogD (pH = 7.4): 2.0071442
• Log P: 2.0071442
• 摩尔折射率: 95.2679 cm^3
• 极化性: 36.1678 Å^3
• 极化表面积: 82.25 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: 0
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5