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

• ChemBase编号: 719283
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: c1(nnc(o1)CCC(=O)NCCc1occc1)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C(=O)C)NCCc1ccco1
• InChI: InChI=1S/C17H17N3O4S/c1-11(21)13-4-5-14(25-13)17-20-19-16(24-17)7-6-15(22)18-9-8-12-3-2-10-23-12/h2-5,10H,6-9H2,1H3,(H,18,22)
• InChIKey: HDLDHQSGUGSDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2387495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6560312
• LogD (pH = 7.4): 0.65603113
• Log P: 0.6560312
• 摩尔折射率: 103.0838 cm^3
• 极化性: 35.114674 Å^3
• 极化表面积: 98.23 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -4.1
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 8