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

• ChemBase编号: 721032
• 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(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4O2/c18-14-5-2-12(3-6-14)10-16-21-17(24-22-16)13-4-7-15(20-11-13)19-8-1-9-23/h2-7,11,23H,1,8-10H2,(H,19,20)
• InChIKey: JXDWDCHCBBZEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5158575
• LogD (pH = 7.4): 2.6385732
• Log P: 2.6403985
• 摩尔折射率: 100.8465 cm^3
• 极化性: 33.14421 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 2.34
• LOG S: -4.6
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7