N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 645604
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H22N2O4/c1-13-7-5-8-14(2)20(13)28-22-17(9-6-10-23-22)12-24-21(26)19-15(3)11-18(25)27-16(19)4/h5-11H,12H2,1-4H3,(H,24,26)
• InChIKey: MFRVMMDMSHONMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.825334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6715667
• LogD (pH = 7.4): 3.671631
• Log P: 3.671632
• 摩尔折射率: 108.0071 cm^3
• 极化性: 40.62565 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.34
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5