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

• ChemBase编号: 661617
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC(CO)(C)C)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-19(2,12-25)11-22-16-8-5-14(10-21-16)18-23-17(24-26-18)9-13-3-6-15(20)7-4-13/h3-8,10,25H,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: ULCLVKRQDFGPTL-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]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.087994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5334544
• LogD (pH = 7.4): 3.6548932
• Log P: 3.6566963
• 摩尔折射率: 109.6058 cm^3
• 极化性: 36.81304 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: 3.13
• LOG S: -5.21
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7