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

• ChemBase编号: 741876
• 分子式: C12H12ClN3O2
• 平均质量: 265.69558
• 单一同位素质量: 265.06180432
• SMILES: n1nc(oc1CNC(=O)c1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C12H12ClN3O2/c1-7-5-9(13)3-4-10(7)12(17)14-6-11-16-15-8(2)18-11/h3-5H,6H2,1-2H3,(H,14,17)
• InChIKey: IABXTDZFYMBFGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.067172
• LogD (pH = 7.4): 1.0671723
• Log P: 1.0671723
• 摩尔折射率: 69.185 cm^3
• 极化性: 25.196728 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: 1.78
• LOG S: -2.66
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3