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

• ChemBase编号: 743296
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)NC(c2nc(no2)CCC)C)c(noc1C)c1ccccc1
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1c(C)onc1c1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-4-8-14-20-18(25-21-14)11(2)19-17(23)15-12(3)24-22-16(15)13-9-6-5-7-10-13/h5-7,9-11H,4,8H2,1-3H3,(H,19,23)
• InChIKey: ZBOGOYQGQKBYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.468626
• LogD (pH = 7.4): 3.468627
• Log P: 3.4686272
• 摩尔折射率: 94.2909 cm^3
• 极化性: 35.708324 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.22
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6