N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 670674
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccccc1)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H18N2O4/c1-14-16-9-5-6-10-18(16)27-19(14)11-22-21(24)17-12-26-20(23-17)13-25-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3,(H,22,24)
• InChIKey: PAXKBPUGHFUTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-(phenoxymethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.019928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3322911
• LogD (pH = 7.4): 3.332282
• Log P: 3.3322911
• 摩尔折射率: 99.1457 cm^3
• 极化性: 38.828915 Å^3
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6