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

• ChemBase编号: 676716
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N3O4/c1-12-15-7-6-13(25-2)10-18(15)26-19(12)20(24)22-11-14-9-17(23-27-14)16-5-3-4-8-21-16/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: KWAZACJQFDLMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6927013
• LogD (pH = 7.4): 2.69271
• Log P: 2.6927102
• 摩尔折射率: 98.4235 cm^3
• 极化性: 39.303673 Å^3
• 极化表面积: 90.39 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: 2.22
• LOG S: -3.75
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5