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

• ChemBase编号: 362292
• 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)NC(Cc1ncccc1C)C)c1sc(cc1)C(=O)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H22N4O3S/c1-12-5-4-10-21-15(12)11-13(2)22-18(26)8-9-19-23-24-20(27-19)17-7-6-16(28-17)14(3)25/h4-7,10,13H,8-9,11H2,1-3H3,(H,22,26)
• InChIKey: JMKXESPENMBXBY-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-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.371939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4373497
• LogD (pH = 7.4): 1.5647178
• Log P: 1.5666335
• 摩尔折射率: 117.3078 cm^3
• 极化性: 40.90155 Å^3
• 极化表面积: 97.98 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: 0.26
• LOG S: -4.91
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 8