3,5-dichloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,4-dimethylbenzamide

• ChemBase编号: 823190
• 分子式: C15H16Cl2N2O2
• 平均质量: 327.20574
• 单一同位素质量: 326.05888312
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C15H16Cl2N2O2/c1-4-11-7-12(21-18-11)8-19(3)15(20)10-5-13(16)9(2)14(17)6-10/h5-7H,4,8H2,1-3H3
• InChIKey: XJLZMTWIEVQZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-[(3-ethyl-5-isoxazolyl)methyl]-N,4-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8336713
• LogD (pH = 7.4): 3.8336747
• Log P: 3.8336747
• 摩尔折射率: 84.7311 cm^3
• 极化性: 31.606758 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.26
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4