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

• ChemBase编号: 589496
• 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)N(CCN1CCCC1)C)c1sc(cc1)C(=O)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)CCN1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-13(23)14-5-6-15(26-14)18-20-19-16(25-18)7-8-17(24)21(2)11-12-22-9-3-4-10-22/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: WAGOERYQUKMXMI-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-methyl-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(1-pyrrolidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.581345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5693688
• LogD (pH = 7.4): -0.86550397
• Log P: 0.45946977
• 摩尔折射率: 111.6717 cm^3
• 极化性: 38.615417 Å^3
• 极化表面积: 79.54 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: 0.55
• LOG S: -1.76
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8