N-[(2-ethoxypyridin-3-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 751221
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(oc(C(=O)NCc2c(nccc2)OCC)cc1)C(N1CCCCC1)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C20H27N3O3/c1-3-25-20-16(8-7-11-21-20)14-22-19(24)18-10-9-17(26-18)15(2)23-12-5-4-6-13-23/h7-11,15H,3-6,12-14H2,1-2H3,(H,22,24)
• InChIKey: SFHFAZIHFFVZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.760043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03571409
• LogD (pH = 7.4): 1.8039155
• Log P: 2.536543
• 摩尔折射率: 101.386 cm^3
• 极化性: 38.619785 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7