5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase编号: 362158
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(onc1COc1ccccc1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: C1SCC(C1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-2-4-15(5-3-1)23-11-17-21-18(24-22-17)13-6-7-16(19-10-13)20-14-8-9-25-12-14/h1-7,10,14H,8-9,11-12H2,(H,19,20)
• InChIKey: UTODAVPOJAUOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(thiolan-3-yl)pyridin-2-amine
• 别名: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-3-thienyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.706255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2714186
• LogD (pH = 7.4): 3.3839464
• Log P: 3.3855982
• 摩尔折射率: 110.4543 cm^3
• 极化性: 37.76958 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.29
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6