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

• ChemBase编号: 357591
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nnc(o1)CCC(=O)NCC1N(CCC1)CC)c1sc(cc1)C(=O)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-22-10-4-5-13(22)11-19-16(24)8-9-17-20-21-18(25-17)15-7-6-14(26-15)12(2)23/h6-7,13H,3-5,8-11H2,1-2H3,(H,19,24)
• InChIKey: NVOZGORXYMVRBL-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-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.455368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.461255
• LogD (pH = 7.4): -0.80133027
• Log P: 0.6523687
• 摩尔折射率: 111.1938 cm^3
• 极化性: 38.615417 Å^3
• 极化表面积: 88.33 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: 0.68
• LOG S: -2.64
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7