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

• ChemBase编号: 746467
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nnc(o1)CCC(=O)NCc1ncc(cc1)CC)c1sc(cc1)C
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C18H20N4O2S/c1-3-13-5-6-14(19-10-13)11-20-16(23)8-9-17-21-22-18(24-17)15-7-4-12(2)25-15/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: YARHMGBSJBDGAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.808272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2637627
• LogD (pH = 7.4): 2.3127239
• Log P: 2.313388
• 摩尔折射率: 107.66 cm^3
• 极化性: 37.04604 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6