(2R)-2-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylacetamide

• ChemBase编号: 441628
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(CNC(=O)[C@@H](c2ccccc2)O)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H20N2O3/c1-15-8-5-6-12-18(15)26-21-17(11-7-13-22-21)14-23-20(25)19(24)16-9-3-2-4-10-16/h2-13,19,24H,14H2,1H3,(H,23,25)/t19-/m1/s1
• InChIKey: SLHVZLNOAWBUNB-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylacetamide
• IUPAC传统名: (2R)-2-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylacetamide
• 别名: (2R)-2-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.4096365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4274707
• LogD (pH = 7.4): 3.4275308
• Log P: 3.4275358
• 摩尔折射率: 99.4739 cm^3
• 极化性: 38.46302 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6