5-(2-chlorophenyl)-N,2-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 644289
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(oc1C)c1ccccc1Cl)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11(2)18-21-17(22-26-18)10-23(4)19(24)14-9-16(25-12(14)3)13-7-5-6-8-15(13)20/h5-9,11H,10H2,1-4H3
• InChIKey: MMPRJLMIANCFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N,2-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethylfuran-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0656047
• LogD (pH = 7.4): 4.0656047
• Log P: 4.0656047
• 摩尔折射率: 100.7929 cm^3
• 极化性: 38.475185 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 3.6
• LOG S: -5.0
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5