6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 326561
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1c(c2c(COc3ccc(cc3)CCOC)cccc2)cccc1C(=O)NC
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1cccc(n1)C(=O)NC
• InChI: InChI=1S/C23H24N2O3/c1-24-23(26)22-9-5-8-21(25-22)20-7-4-3-6-18(20)16-28-19-12-10-17(11-13-19)14-15-27-2/h3-13H,14-16H2,1-2H3,(H,24,26)
• InChIKey: OKFDAOZHOWGPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-N-methylpyridine-2-carboxamide
• 别名: 6-(2-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.778885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.980054
• LogD (pH = 7.4): 3.9800556
• Log P: 3.9800556
• 摩尔折射率: 109.6663 cm^3
• 极化性: 43.324448 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.66
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8