methyl 3-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanoate

• ChemBase编号: 487883
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCC(=O)OC)cc1
• Canonical SMILES: COC(=O)CCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O3/c1-25-17(24)8-9-20-15-7-4-13(11-21-15)18-22-16(23-26-18)10-12-2-5-14(19)6-3-12/h2-7,11H,8-10H2,1H3,(H,20,21)
• InChIKey: MVUYGGKFHSVAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanoate
• IUPAC传统名: methyl 3-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propanoate
• 别名: methyl N-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-beta-alaninate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9745317
• LogD (pH = 7.4): 3.0589364
• Log P: 3.0601315
• 摩尔折射率: 105.2419 cm^3
• 极化性: 35.16139 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.39
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7