N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 332527
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O3/c1-3-15-17-14(19-23-15)10-20(2)16(21)13-9-12(18-22-13)11-7-5-4-6-8-11/h4-9H,3,10H2,1-2H3
• InChIKey: XTUQPBPTFCNTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-phenylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4785814
• LogD (pH = 7.4): 2.4785817
• Log P: 2.4785817
• 摩尔折射率: 84.8205 cm^3
• 极化性: 32.11453 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.72
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5