N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 791058
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H15N3O5/c1-10-12-6-5-11(23-2)8-14(12)25-16(10)17(22)19-9-15-20-18(26-21-15)13-4-3-7-24-13/h3-8H,9H2,1-2H3,(H,19,22)
• InChIKey: OMHQQQHTLQYBSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.685096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5646746
• LogD (pH = 7.4): 2.5646746
• Log P: 2.5646746
• 摩尔折射率: 102.488 cm^3
• 极化性: 35.57194 Å^3
• 极化表面积: 103.53 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: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5