5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 396520
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(c2sc(C(=O)NCCc3nc[nH]c3)cc2)CCC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H24N4O3S/c1-2-25-11-17(23)22-9-3-4-14(22)15-5-6-16(26-15)18(24)20-8-7-13-10-19-12-21-13/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,19,21)(H,20,24)
• InChIKey: PMMCZLVVIKWZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.044814307
• LogD (pH = 7.4): 0.78188616
• Log P: 0.83391273
• 摩尔折射率: 99.6788 cm^3
• 极化性: 37.8954 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.52
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8