5-ethoxy-N-[(1-ethylpiperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 363720
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(oc(cc1)OCC)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCOc1ccc(o1)C(=O)NCC1CCCN(C1)CC
• InChI: InChI=1S/C15H24N2O3/c1-3-17-9-5-6-12(11-17)10-16-15(18)13-7-8-14(20-13)19-4-2/h7-8,12H,3-6,9-11H2,1-2H3,(H,16,18)
• InChIKey: QRGFFACMNBLDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-[(1-ethylpiperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-[(1-ethylpiperidin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-ethoxy-N-[(1-ethylpiperidin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.000059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9614782
• LogD (pH = 7.4): -0.41219053
• Log P: 1.282008
• 摩尔折射率: 77.808 cm^3
• 极化性: 29.940926 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.77
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6