3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(naphthalen-1-yl)ethyl]propanamide

• ChemBase编号: 377575
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(nnc(o1)CCC(=O)NCCc1c2c(ccc1)cccc2)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2S/c1-15-9-10-19(28-15)22-25-24-21(27-22)12-11-20(26)23-14-13-17-7-4-6-16-5-2-3-8-18(16)17/h2-10H,11-14H2,1H3,(H,23,26)
• InChIKey: VONYCBURUPKELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(naphthalen-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(naphthalen-1-yl)ethyl]propanamide
• 别名: 3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1-naphthyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.417707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7697365
• LogD (pH = 7.4): 3.7697365
• Log P: 3.7697365
• 摩尔折射率: 121.9021 cm^3
• 极化性: 43.6668 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -6.43
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7