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

• ChemBase编号: 509542
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C19H22N2O4/c1-11(2)7-15-8-13(21-25-15)10-20-19(22)18-12(3)16-6-5-14(23-4)9-17(16)24-18/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,22)
• InChIKey: RWVCMJGFUAGUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.83252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1065977
• LogD (pH = 7.4): 3.1065986
• Log P: 3.1065986
• 摩尔折射率: 94.6118 cm^3
• 极化性: 36.53481 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: 3.38
• LOG S: -4.59
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6