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

• ChemBase编号: 507647
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCCc1ccccc1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-28-20-12-6-5-11-19(20)13-15-22-25-26-23(29-22)16-14-21(27)24-17-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12H,7,10,13-17H2,1H3,(H,24,27)
• InChIKey: AMCRILGJRUPFHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1575365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0213513
• LogD (pH = 7.4): 3.0213513
• Log P: 3.0213513
• 摩尔折射率: 113.2319 cm^3
• 极化性: 42.926556 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.89
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10