N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylpyridine-3-carboxamide

• ChemBase编号: 783640
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(nccc1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccnc1C
• InChI: InChI=1S/C20H19N3O3/c1-14-16(8-6-11-21-14)19(24)23-13-15-7-5-12-22-20(15)26-18-10-4-3-9-17(18)25-2/h3-12H,13H2,1-2H3,(H,23,24)
• InChIKey: PWWKJEXSXVFQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3595128
• LogD (pH = 7.4): 2.4045265
• Log P: 2.405134
• 摩尔折射率: 97.9409 cm^3
• 极化性: 37.41338 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.79
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5