5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(thiophen-3-yl)propan-2-yl]pyridin-2-amine

• ChemBase编号: 707215
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1c(onc1COC)c1cnc(NC(Cc2cscc2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NC(Cc1ccsc1)C
• InChI: InChI=1S/C16H18N4O2S/c1-11(7-12-5-6-23-10-12)18-14-4-3-13(8-17-14)16-19-15(9-21-2)20-22-16/h3-6,8,10-11H,7,9H2,1-2H3,(H,17,18)
• InChIKey: LNBPXHADLHDHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(thiophen-3-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(thiophen-3-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(3-thienyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.313509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.108759
• LogD (pH = 7.4): 3.2230837
• Log P: 3.2247658
• 摩尔折射率: 102.0961 cm^3
• 极化性: 34.04026 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: 2.58
• LOG S: -4.47
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6