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

• ChemBase编号: 443204
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C25H25N3O3/c1-30-21-12-9-18(10-13-21)11-15-24-27-28-25(31-24)16-14-23(29)26-17-20-7-4-6-19-5-2-3-8-22(19)20/h2-10,12-13H,11,14-17H2,1H3,(H,26,29)
• InChIKey: VLFUBXNKYZCCGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2775981
• LogD (pH = 7.4): 3.2775984
• Log P: 3.2775984
• 摩尔折射率: 120.3261 cm^3
• 极化性: 46.74632 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: 2.43
• LOG S: -5.76
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8