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

• ChemBase编号: 849668
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCOC)cc1
• Canonical SMILES: COCCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c1-23-9-8-19-15-7-4-13(11-20-15)17-21-16(22-24-17)10-12-2-5-14(18)6-3-12/h2-7,11H,8-10H2,1H3,(H,19,20)
• InChIKey: KQJSTAUXKLEDPF-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-(2-methoxyethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(2-methoxyethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.65198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0209868
• LogD (pH = 7.4): 3.1384861
• Log P: 3.140222
• 摩尔折射率: 100.7323 cm^3
• 极化性: 33.21444 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 2.59
• LOG S: -4.67
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6