N-[1-(2-chlorophenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 392773
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1Cl)C)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C17H17ClN4O3/c1-10-9-14(22-25-10)17-21-20-16(24-17)8-7-15(23)19-11(2)12-5-3-4-6-13(12)18/h3-6,9,11H,7-8H2,1-2H3,(H,19,23)
• InChIKey: LQDLEYGLMORIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.999892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0391665
• LogD (pH = 7.4): 2.0391665
• Log P: 2.0391667
• 摩尔折射率: 104.194 cm^3
• 极化性: 35.43861 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: 0.95
• LOG S: -5.01
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6