N-[2-(2-methylpropanesulfonyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 359098
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: c1(oc(C(=O)NCCS(=O)(=O)CC(C)C)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCS(=O)(=O)CC(C)C)N1CCCCC1
• InChI: InChI=1S/C18H30N2O4S/c1-14(2)13-25(22,23)12-9-19-18(21)17-8-7-16(24-17)15(3)20-10-5-4-6-11-20/h7-8,14-15H,4-6,9-13H2,1-3H3,(H,19,21)
• InChIKey: ACEWTUREOVNYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylpropanesulfonyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(2-methylpropanesulfonyl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.889546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13927059
• LogD (pH = 7.4): 1.2420372
• Log P: 1.3123327
• 摩尔折射率: 99.1336 cm^3
• 极化性: 38.972515 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8