N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide

• ChemBase编号: 661830
• 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)c2cc(cnc2)C)cccn1
• Canonical SMILES: Cc1cncc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H21N3O2/c1-14-10-18(12-22-11-14)20(25)24-13-17-8-5-9-23-21(17)26-19-15(2)6-4-7-16(19)3/h4-12H,13H2,1-3H3,(H,24,25)
• InChIKey: WSLLJFPVGBUJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylpyridine-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.770429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9563453
• LogD (pH = 7.4): 3.9715016
• Log P: 3.9716992
• 摩尔折射率: 102.0098 cm^3
• 极化性: 38.423183 Å^3
• 极化表面积: 64.11 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: 3.64
• LOG S: -4.84
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5