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

• ChemBase编号: 543744
• 分子式: C17H16FN3O2S
• 平均质量: 345.3912432
• 单一同位素质量: 345.09472599
• SMILES: c1(nnc(o1)CCC(=O)NC(c1ccc(cc1)F)C)c1cscc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)F)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C17H16FN3O2S/c1-11(12-2-4-14(18)5-3-12)19-15(22)6-7-16-20-21-17(23-16)13-8-9-24-10-13/h2-5,8-11H,6-7H2,1H3,(H,19,22)
• InChIKey: QVFQLBVXBOFFOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.241276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4083087
• LogD (pH = 7.4): 2.4083087
• Log P: 2.4083087
• 摩尔折射率: 100.4917 cm^3
• 极化性: 34.10874 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.32
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6