(2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide

• ChemBase编号: 761805
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(c(CNC(=O)[C@H](c2ccccc2)O)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H](c1ccccc1)O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N2O3/c21-16-9-8-15(11-17(16)22)27-20-14(7-4-10-23-20)12-24-19(26)18(25)13-5-2-1-3-6-13/h1-11,18,25H,12H2,(H,24,26)/t18-/m0/s1
• InChIKey: BNYXXCHZMHLDTI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide
• IUPAC传统名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide
• 别名: (2S)-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-hydroxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.850355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.199453
• LogD (pH = 7.4): 3.1995034
• Log P: 3.1995184
• 摩尔折射率: 94.8655 cm^3
• 极化性: 36.077587 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: 2.9
• LOG S: -4.38
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6