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

• ChemBase编号: 685318
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(C(c1nocc1)C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N(C(c1nocc1)C)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-4-22-17(14-8-6-5-7-9-14)19-23(18(22)25)12-16(24)21(3)13(2)15-10-11-26-20-15/h5-11,13H,4,12H2,1-3H3
• InChIKey: OJASLBALSLCIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9561236
• Log P: 1.9561236
• 摩尔折射率: 96.1046 cm^3
• 极化性: 36.06268 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.517469
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9561235

Provided by Chembridge

• Log P: -0.47
• LOG S: -2.7
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0