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

• ChemBase编号: 645722
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1noc(c1)c1ccccc1)CC
• InChI: InChI=1S/C18H20N4O3/c1-3-8-17-19-16(21-25-17)12-22(4-2)18(23)14-11-15(24-20-14)13-9-6-5-7-10-13/h5-7,9-11H,3-4,8,12H2,1-2H3
• InChIKey: OLZAPKABXUGVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2486048
• LogD (pH = 7.4): 3.2486048
• Log P: 3.2486048
• 摩尔折射率: 94.1701 cm^3
• 极化性: 35.791 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.9
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7