5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide

• ChemBase编号: 698114
• 分子式: C20H23FN2O3S
• 平均质量: 390.4716232
• 单一同位素质量: 390.14134183
• SMILES: N1(C(c2sc(C(=O)NCc3cc(F)ccc3)cc2)CCC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O3S/c1-2-26-13-19(24)23-10-4-7-16(23)17-8-9-18(27-17)20(25)22-12-14-5-3-6-15(21)11-14/h3,5-6,8-9,11,16H,2,4,7,10,12-13H2,1H3,(H,22,25)
• InChIKey: ZYODOGAWECIGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-ethoxyacetyl)pyrrolidin-2-yl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
• 别名: 5-[1-(ethoxyacetyl)-2-pyrrolidinyl]-N-(3-fluorobenzyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.890529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7766001
• LogD (pH = 7.4): 2.7766
• Log P: 2.7766001
• 摩尔折射率: 102.7632 cm^3
• 极化性: 38.895157 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7