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

• ChemBase编号: 822534
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCCCc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-13-12-15(22-25-13)18-21-20-17(24-18)10-9-16(23)19-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3,(H,19,23)
• InChIKey: SKNSHQLDOXTLMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7517767
• LogD (pH = 7.4): 1.7517767
• Log P: 1.7517768
• 摩尔折射率: 104.3264 cm^3
• 极化性: 35.362217 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.65
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 8