N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 335025
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N2O4/c1-14-6-4-7-15(2)19(14)27-21-16(8-5-11-22-21)12-23-20(24)18-10-9-17(26-18)13-25-3/h4-11H,12-13H2,1-3H3,(H,23,24)
• InChIKey: LDEGAKMRVVRJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.719677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5319102
• LogD (pH = 7.4): 3.5319738
• Log P: 3.5319748
• 摩尔折射率: 102.961 cm^3
• 极化性: 38.806614 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: 3.38
• LOG S: -5.24
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6