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

• ChemBase编号: 445827
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1ncc(cc1)CC)C)c1sc(cc1)C(=O)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C20H22N4O3S/c1-4-14-5-6-15(21-11-14)12-24(3)19(26)10-9-18-22-23-20(27-18)17-8-7-16(28-17)13(2)25/h5-8,11H,4,9-10,12H2,1-3H3
• InChIKey: YMDLQBQWYMTUFF-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-[(5-ethylpyridin-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpropanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5324234
• LogD (pH = 7.4): 1.5806369
• Log P: 1.5812904
• 摩尔折射率: 117.6873 cm^3
• 极化性: 40.89915 Å^3
• 极化表面积: 89.19 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: 0
• Log P: 0.48
• LOG S: -4.22
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 7