5-(1-acetylpyrrolidin-2-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 610252
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(c2sc(C(=O)NCCC3=CCCCC3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCC1c1ccc(s1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O2S/c1-14(22)21-13-5-8-16(21)17-9-10-18(24-17)19(23)20-12-11-15-6-3-2-4-7-15/h6,9-10,16H,2-5,7-8,11-13H2,1H3,(H,20,23)
• InChIKey: PCTOYDNKRCIUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-acetylpyrrolidin-2-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-acetylpyrrolidin-2-yl)-N-[2-(cyclohex-1-en-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-acetyl-2-pyrrolidinyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.947673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8020573
• LogD (pH = 7.4): 2.8020573
• Log P: 2.8020573
• 摩尔折射率: 98.0052 cm^3
• 极化性: 37.127945 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5