5-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 492702
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N2O4/c1-14-6-3-4-8-17(14)26-20-15(7-5-11-21-20)12-22-19(23)18-10-9-16(25-18)13-24-2/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: MHJXYYXSUPHMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.71972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0184882
• LogD (pH = 7.4): 3.0185525
• Log P: 3.0185535
• 摩尔折射率: 97.9198 cm^3
• 极化性: 37.04358 Å^3
• 极化表面积: 73.59 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: 2.88
• LOG S: -4.88
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6