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

• ChemBase编号: 782867
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1oc2c(c1C)cc(cc2Cl)C
• InChI: InChI=1S/C16H16ClN3O4/c1-8-4-10-9(2)14(23-15(10)11(17)5-8)16(21)18-6-12-19-13(7-22-3)24-20-12/h4-5H,6-7H2,1-3H3,(H,18,21)
• InChIKey: SJJZSLZWLDTMBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6962483
• LogD (pH = 7.4): 2.6962483
• Log P: 2.6962483
• 摩尔折射率: 89.2724 cm^3
• 极化性: 33.97306 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5