N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 488996
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H20N2O4/c1-13-11-16(14(2)25-13)19(23)22-12-15-7-6-10-21-20(15)26-18-9-5-4-8-17(18)24-3/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: FTVGNPORSRJGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.445655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0307477
• LogD (pH = 7.4): 3.0308037
• Log P: 3.0308044
• 摩尔折射率: 98.3191 cm^3
• 极化性: 36.95612 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.2
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5