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

• ChemBase编号: 850095
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(COC)C)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H19FN4O2/c1-12(11-24-2)21-16-8-5-14(10-20-16)18-22-17(23-25-18)9-13-3-6-15(19)7-4-13/h3-8,10,12H,9,11H2,1-2H3,(H,20,21)
• InChIKey: PZMHYSSZMWOGDH-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-(1-methoxypropan-2-yl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(1-methoxypropan-2-yl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxy-1-methylethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.993137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.438734
• LogD (pH = 7.4): 3.5491009
• Log P: 3.5507166
• 摩尔折射率: 105.1511 cm^3
• 极化性: 35.048523 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: 2.9
• LOG S: -5.1
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6