3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylcyclopropyl)propanamide

• ChemBase编号: 454245
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(NC(=O)CCc2nnc(o2)CCc2cc(OC)ccc2)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-19-9-5-6-17(16-19)10-12-21-25-26-22(29-21)13-11-20(27)24-23(14-15-23)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,24,27)
• InChIKey: LAKLMTDCFHSNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylcyclopropyl)propanamide
• IUPAC传统名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylcyclopropyl)propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(1-phenylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.372435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6774547
• LogD (pH = 7.4): 2.6774545
• Log P: 2.6774547
• 摩尔折射率: 110.9767 cm^3
• 极化性: 42.19623 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8