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

• ChemBase编号: 551403
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(c(CNC(=O)[C@@H](c2ccccc2)N)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-16-9-8-15(11-17(16)22)27-20-14(7-4-10-24-20)12-25-19(26)18(23)13-5-2-1-3-6-13/h1-11,18H,12,23H2,(H,25,26)/t18-/m1/s1
• InChIKey: MJZIIRDFXUOWJT-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.605632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91599584
• LogD (pH = 7.4): 2.5908225
• Log P: 3.0926366
• 摩尔折射率: 96.523 cm^3
• 极化性: 36.949722 Å^3
• 极化表面积: 77.24 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: 2.39
• LOG S: -3.93
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6