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

• ChemBase编号: 648091
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H15N3O3/c1-12-4-5-17-14(7-12)8-18(24-17)19(23)21-11-15-9-16(22-25-15)13-3-2-6-20-10-13/h2-10H,11H2,1H3,(H,21,23)
• InChIKey: SLPZDZZQIDMNAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4485161
• LogD (pH = 7.4): 2.4643247
• Log P: 2.464531
• 摩尔折射率: 92.3323 cm^3
• 极化性: 36.78526 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: 2.64
• LOG S: -3.89
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4