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

• ChemBase编号: 353433
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(onc1COC)c1cnc(N(Cc2oc(cc2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H18N4O3/c1-11-4-6-13(22-11)9-20(2)15-7-5-12(8-17-15)16-18-14(10-21-3)19-23-16/h4-8H,9-10H2,1-3H3
• InChIKey: UYZVLTHOMZZTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5819533
• LogD (pH = 7.4): 2.659298
• Log P: 2.6603835
• 摩尔折射率: 97.5919 cm^3
• 极化性: 32.264103 Å^3
• 极化表面积: 77.42 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: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.48
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5