3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 432129
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCc1cscc1
• Canonical SMILES: O=C(NCc1cscc1)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c22-16(19-12-15-10-11-24-13-15)7-9-18-21-20-17(23-18)8-6-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,19,22)
• InChIKey: USLQZVHHLWPSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.700802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2262347
• LogD (pH = 7.4): 2.2262347
• Log P: 2.2262347
• 摩尔折射率: 94.5185 cm^3
• 极化性: 35.392456 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.9
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8