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

• ChemBase编号: 757927
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: n1c(onc1C)C(NC(=O)c1oc(c2c(Cl)cccc2)cc1)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H16ClN3O3/c1-3-13(17-19-10(2)21-24-17)20-16(22)15-9-8-14(23-15)11-6-4-5-7-12(11)18/h4-9,13H,3H2,1-2H3,(H,20,22)
• InChIKey: NPAHONVGQVWPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3811936
• LogD (pH = 7.4): 3.3811934
• Log P: 3.3811936
• 摩尔折射率: 90.4405 cm^3
• 极化性: 34.884262 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 3.08
• LOG S: -4.35
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5