(2R)-2-acetamido-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 675998
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(CNC(=O)[C@H](NC(=O)C)CC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1Oc1ccccc1F)NC(=O)C
• InChI: InChI=1S/C18H20FN3O3/c1-3-15(22-12(2)23)17(24)21-11-13-7-6-10-20-18(13)25-16-9-5-4-8-14(16)19/h4-10,15H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t15-/m1/s1
• InChIKey: RWCQJJALYYSOHW-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.770618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9235836
• LogD (pH = 7.4): 1.9236214
• Log P: 1.9236385
• 摩尔折射率: 90.4104 cm^3
• 极化性: 34.768375 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.7
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7