5-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 828927
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: n1c(noc1CN(C(=O)c1oc(c2c(Cl)cccc2)cc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H16ClN3O3/c1-22(10-16-20-17(21-25-16)11-6-7-11)18(23)15-9-8-14(24-15)12-4-2-3-5-13(12)19/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: WFWVASMHTNZRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3142726
• LogD (pH = 7.4): 3.3142726
• Log P: 3.3142726
• 摩尔折射率: 93.7185 cm^3
• 极化性: 35.99965 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: 2.46
• LOG S: -3.91
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5