4,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 429022
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H21N3O2/c1-14-7-4-5-9-19(14)26-21-17(8-6-10-22-21)12-24-20(25)18-13-23-16(3)11-15(18)2/h4-11,13H,12H2,1-3H3,(H,24,25)
• InChIKey: ZVOHIWMROBAHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.306906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3619783
• LogD (pH = 7.4): 3.5858014
• Log P: 3.589648
• 摩尔折射率: 101.5601 cm^3
• 极化性: 38.421726 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