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

• ChemBase编号: 337929
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCc2oc(cc2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCc1ccc(o1)C
• InChI: InChI=1S/C21H20N4O4/c1-13-7-9-15(28-13)12-23-18-10-8-14(11-22-18)21-24-20(25-29-21)16-5-4-6-17(26-2)19(16)27-3/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: UAWPCHJLIXGDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.033266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.58699
• LogD (pH = 7.4): 3.693777
• Log P: 3.6953332
• 摩尔折射率: 130.6168 cm^3
• 极化性: 41.34923 Å^3
• 极化表面积: 95.44 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: 7
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.63
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 5