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

• ChemBase编号: 379036
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cc2cnccc2)cccn1
• Canonical SMILES: O=C(Cc1cccnc1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O2/c1-15-6-3-7-16(2)20(15)26-21-18(9-5-11-23-21)14-24-19(25)12-17-8-4-10-22-13-17/h3-11,13H,12,14H2,1-2H3,(H,24,25)
• InChIKey: CHHFMOYQGVNNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.922727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3573363
• LogD (pH = 7.4): 3.4372954
• Log P: 3.4384434
• 摩尔折射率: 101.02 cm^3
• 极化性: 38.71548 Å^3
• 极化表面积: 64.11 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: 1.96
• LOG S: -2.11
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6