3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 666414
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H18N4O3/c1-12-6-7-14-13(2)18(26-16(14)11-12)20(25)22-10-8-17-23-19(24-27-17)15-5-3-4-9-21-15/h3-7,9,11H,8,10H2,1-2H3,(H,22,25)
• InChIKey: DZMDKMOMHWMTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.08442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5490959
• LogD (pH = 7.4): 3.5490959
• Log P: 3.5490959
• 摩尔折射率: 110.9714 cm^3
• 极化性: 38.85075 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.72
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5