3,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 587372
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N3O3/c1-12-6-7-15-13(2)19(25-18(15)9-12)20(24)22-11-14-10-17(23-26-14)16-5-3-4-8-21-16/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: MJNUPBQSSDSOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.735922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.363794
• LogD (pH = 7.4): 3.3638027
• Log P: 3.3638027
• 摩尔折射率: 97.0015 cm^3
• 极化性: 38.556053 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.16
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4