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

• ChemBase编号: 488895
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(C(=O)NCCc2c(OCC)cccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CCOc1ccccc1CCNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H30N2O3/c1-3-26-20-10-6-5-9-18(20)13-14-23-22(25)21-12-11-19(27-21)17(2)24-15-7-4-8-16-24/h5-6,9-12,17H,3-4,7-8,13-16H2,1-2H3,(H,23,25)
• InChIKey: OQGITVXZBGHLAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.947707
• LogD (pH = 7.4): 2.715351
• Log P: 3.4484189
• 摩尔折射率: 107.9844 cm^3
• 极化性: 41.350887 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8