2-(5-acetylthiophen-3-yl)-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 358211
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: c1(scc(c1)CC(=O)NCC(c1c(F)cccc1)N1CCCC1)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C20H23FN2O2S/c1-14(24)19-10-15(13-26-19)11-20(25)22-12-18(23-8-4-5-9-23)16-6-2-3-7-17(16)21/h2-3,6-7,10,13,18H,4-5,8-9,11-12H2,1H3,(H,22,25)
• InChIKey: WULZOCAPPIULBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4125186
• LogD (pH = 7.4): 2.7242875
• Log P: 2.8496406
• 摩尔折射率: 101.4365 cm^3
• 极化性: 38.734974 Å^3
• 极化表面积: 49.41 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: 1.74
• LOG S: -3.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7