5-acetyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 793813
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H21FN2O2S/c1-13(23)18-10-14(12-25-18)19(24)21-11-17(22-8-4-5-9-22)15-6-2-3-7-16(15)20/h2-3,6-7,10,12,17H,4-5,8-9,11H2,1H3,(H,21,24)
• InChIKey: WWXQQZJJUGWBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.132233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7174703
• LogD (pH = 7.4): 2.8024986
• Log P: 2.8694751
• 摩尔折射率: 97.3851 cm^3
• 极化性: 36.70338 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6