5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine

• ChemBase编号: 686437
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n1c(noc1c1cnc(N(Cc2onc(c2)C)C)cc1)c1c(F)cccc1
• Canonical SMILES: Cc1noc(c1)CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H16FN5O2/c1-12-9-14(26-23-12)11-25(2)17-8-7-13(10-21-17)19-22-18(24-27-19)15-5-3-4-6-16(15)20/h3-10H,11H2,1-2H3
• InChIKey: ZAEPOOJUUAEFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.12954
• LogD (pH = 7.4): 4.2066236
• Log P: 4.207705
• 摩尔折射率: 120.512 cm^3
• 极化性: 36.944866 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -5.3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5