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

• ChemBase编号: 456602
• 分子式: C13H13Cl2N3O2
• 平均质量: 314.16722
• 单一同位素质量: 313.03848203
• SMILES: c1(nnc(o1)C)C(NC(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: Cc1nnc(o1)C(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C13H13Cl2N3O2/c1-6-10(14)4-9(5-11(6)15)12(19)16-7(2)13-18-17-8(3)20-13/h4-5,7H,1-3H3,(H,16,19)
• InChIKey: GUVZKPKTSWLVKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.14163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2399812
• LogD (pH = 7.4): 2.2399812
• Log P: 2.2399812
• 摩尔折射率: 78.4837 cm^3
• 极化性: 28.96379 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.11
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3