N-(2-methoxyethyl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 436924
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: N1(C(=O)Cc2nonc2C)C(c2sc(C(=O)NCCOC)cc2)CCC1
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H22N4O4S/c1-11-12(20-25-19-11)10-16(22)21-8-3-4-13(21)14-5-6-15(26-14)17(23)18-7-9-24-2/h5-6,13H,3-4,7-10H2,1-2H3,(H,18,23)
• InChIKey: NHKGTXOMWVWUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6201687
• LogD (pH = 7.4): 0.62016857
• Log P: 0.6201687
• 摩尔折射率: 97.0877 cm^3
• 极化性: 36.2086 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7