N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 335475
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(cc1=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O3/c1-13-7-5-8-14(2)20(13)28-22-17(9-6-10-23-22)12-24-21(27)19-16(4)25-15(3)11-18(19)26/h5-11H,12H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: MYSHRAJMRHOGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.790704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3101966
• LogD (pH = 7.4): 3.310244
• Log P: 3.3102617
• 摩尔折射率: 111.1402 cm^3
• 极化性: 41.06672 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.7
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5