(2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide

• ChemBase编号: 6127
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: Fc1cc(ccc1)COc1ccc(cc1)/C=N/[C@@H](C)C(=O)N
• Canonical SMILES: NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C
• InChI: InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
• InChIKey: RJJDIVMWGWHPFE-QDBSGRMGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide
• IUPAC传统名: (2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide
• 别名: (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]

登记号

• PubChem SID: 99444987; 160969552
• PubChem CID: 23659732

理论计算性质

JChem

• Acid pKa: 15.361783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.861138
• LogD (pH = 7.4): 2.8712637
• Log P: 2.8713944
• 摩尔折射率: 83.2887 cm^3
• 极化性: 31.386093 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -5.11
• 溶解度: 2.33e-03 g/l

详细说明

DrugBank - DB08516

Drug information: experimental