N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(4-oxo-1,4-dihydropyridin-1-yl)acetamide

• ChemBase编号: 537283
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cn2ccc(=O)cc2)cccn1
• Canonical SMILES: O=C(Cn1ccc(=O)cc1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O3/c1-15-5-3-6-16(2)20(15)27-21-17(7-4-10-22-21)13-23-19(26)14-24-11-8-18(25)9-12-24/h3-12H,13-14H2,1-2H3,(H,23,26)
• InChIKey: LDMAKQVZOVOZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1798398
• LogD (pH = 7.4): 3.1799037
• Log P: 3.1799045
• 摩尔折射率: 104.807 cm^3
• 极化性: 39.225918 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6