(2S)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-(methylamino)propanamide

• ChemBase编号: 351595
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(c(CNC(=O)[C@@H](NC)CO)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN[C@H](C(=O)NCc1cccnc1Oc1ccccc1F)CO
• InChI: InChI=1S/C16H18FN3O3/c1-18-13(10-21)15(22)20-9-11-5-4-8-19-16(11)23-14-7-3-2-6-12(14)17/h2-8,13,18,21H,9-10H2,1H3,(H,20,22)/t13-/m0/s1
• InChIKey: YMVKTHGHZURISU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-(methylamino)propanamide
• 别名: (2S)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-(methylamino)propanamide

理论计算性质

JChem

• Acid pKa: 13.906519
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7132949
• LogD (pH = 7.4): 7.8690297E-4
• Log P: 0.9679399
• 摩尔折射率: 82.7609 cm^3
• 极化性: 32.02142 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.9
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 7