N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 660101
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: c1(cc(no1)CNC(=O)c1cc2cc(oc2cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H18N2O4/c1-13-9-16-10-15(5-8-19(16)26-13)21(24)22-12-17-11-20(27-23-17)14-3-6-18(25-2)7-4-14/h3-11H,12H2,1-2H3,(H,22,24)
• InChIKey: DDRHLNSOIBURLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[5-(4-methoxyphenyl)-3-isoxazolyl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.986292
• LogD (pH = 7.4): 2.9862926
• Log P: 2.9862926
• 摩尔折射率: 101.0332 cm^3
• 极化性: 40.18866 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5