N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 623360
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O4/c1-13-6-4-7-14(2)19(13)28-21-15(8-5-9-22-21)11-24-20(26)16-10-17(25)18(27-3)12-23-16/h4-10,12H,11H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: LNWHKLRUERKGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2825365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8123696
• LogD (pH = 7.4): 2.8071187
• Log P: 2.8125029
• 摩尔折射率: 107.4516 cm^3
• 极化性: 39.929176 Å^3
• 极化表面积: 89.55 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: 2
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6