5-chloro-7-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 356320
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H18ClN3O4/c1-9(2)16-19-14(20-25-16)8-21(3)17(22)13-6-10-5-11(18)7-12(23-4)15(10)24-13/h5-7,9H,8H2,1-4H3
• InChIKey: FBFDGPGCXPXHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-methoxy-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-7-methoxy-N-methyl-1-benzofuran-2-carboxamide
• 别名: 5-chloro-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-7-methoxy-N-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1513386
• LogD (pH = 7.4): 3.1513386
• Log P: 3.1513386
• 摩尔折射率: 93.2979 cm^3
• 极化性: 35.84293 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5