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

• ChemBase编号: 732148
• 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)NCc3n(cnc3)CC)cc2)CCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1cncn1CC
• InChI: InChI=1S/C18H24N4O3S/c1-3-21-12-19-9-13(21)10-20-18(24)16-7-6-15(26-16)14-5-4-8-22(14)17(23)11-25-2/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: DHFJUJGQBYABEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-[1-(methoxyacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.916113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1830016
• LogD (pH = 7.4): 0.6262963
• Log P: 0.6591053
• 摩尔折射率: 100.2758 cm^3
• 极化性: 37.816116 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7