2-{3-[(2-methoxyphenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 565632
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(c2cc(OCc3c(OC)cccc3)ccc2)nccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1c1cccc(c1)OCc1ccccc1OC
• InChI: InChI=1S/C21H20N2O3/c1-22-21(24)18-10-6-12-23-20(18)15-8-5-9-17(13-15)26-14-16-7-3-4-11-19(16)25-2/h3-13H,14H2,1-2H3,(H,22,24)
• InChIKey: NKTKUDQJHNFPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[(2-methoxyphenyl)methoxy]phenyl}-N-methylpyridine-3-carboxamide
• 别名: 2-{3-[(2-methoxybenzyl)oxy]phenyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.541242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2696295
• LogD (pH = 7.4): 3.272065
• Log P: 3.272096
• 摩尔折射率: 100.1794 cm^3
• 极化性: 39.697395 Å^3
• 极化表面积: 60.45 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: 2.94
• LOG S: -4.25
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6