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

• ChemBase编号: 857819
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O3/c1-14-7-5-8-15(2)19(14)28-21-17(9-6-12-23-21)13-24-20(26)18-11-10-16(3)25(4)22(18)27/h5-12H,13H2,1-4H3,(H,24,26)
• InChIKey: YSTUCNKJFMQZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0749104
• LogD (pH = 7.4): 3.0749745
• Log P: 3.0749755
• 摩尔折射率: 110.6467 cm^3
• 极化性: 41.06672 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.22
• LOG S: -3.85
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5