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

• ChemBase编号: 496165
• 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)NCC(c1ccccc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCC(c1ccccc1)C
• InChI: InChI=1S/C18H20N4O3/c1-12(14-6-4-3-5-7-14)11-19-16(23)8-9-17-20-21-18(24-17)15-10-13(2)25-22-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,19,23)
• InChIKey: NMYCWUVJEMEZQE-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-(2-phenylpropyl)propanamide
• IUPAC传统名: 3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide
• 别名: 3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.016232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6721809
• LogD (pH = 7.4): 1.6721809
• Log P: 1.6721809
• 摩尔折射率: 104.197 cm^3
• 极化性: 35.361618 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 0.39
• LOG S: -4.46
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7