5-(2-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 716606
• 分子式: C17H15ClN2O3
• 平均质量: 330.7656
• 单一同位素质量: 330.07712003
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(o1)c1ccccc1Cl)C)c1ccon1
• InChI: InChI=1S/C17H15ClN2O3/c1-11(14-9-10-22-19-14)20(2)17(21)16-8-7-15(23-16)12-5-3-4-6-13(12)18/h3-11H,1-2H3
• InChIKey: FLXQKZOMZCYBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(1-isoxazol-3-ylethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2420106
• LogD (pH = 7.4): 3.2420106
• Log P: 3.2420106
• 摩尔折射率: 87.1655 cm^3
• 极化性: 33.97523 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4