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

• ChemBase编号: 586066
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(c(CNC(=O)[C@@H](c2ccccc2)N)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H18FN3O2/c21-16-10-4-5-11-17(16)26-20-15(9-6-12-23-20)13-24-19(25)18(22)14-7-2-1-3-8-14/h1-12,18H,13,22H2,(H,24,25)/t18-/m1/s1
• InChIKey: FJVPYWOBYLLTAR-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.248408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7732837
• LogD (pH = 7.4): 2.4481552
• Log P: 2.9499347
• 摩尔折射率: 96.3066 cm^3
• 极化性: 37.258606 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: 2.02
• LOG S: -3.49
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6