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

• ChemBase编号: 841685
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCc2noc(c2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1noc(c1)C
• InChI: InChI=1S/C19H16FN5O2/c1-12-8-16(24-26-12)11-22-17-7-4-14(10-21-17)19-23-18(25-27-19)9-13-2-5-15(20)6-3-13/h2-8,10H,9,11H2,1H3,(H,21,22)
• InChIKey: RZBTWHKFHQTEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.193474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6541457
• LogD (pH = 7.4): 3.7623913
• Log P: 3.7639716
• 摩尔折射率: 110.3709 cm^3
• 极化性: 36.19972 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.84
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6