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

• ChemBase编号: 367572
• 分子式: C13H13Cl2N3O2
• 平均质量: 314.16722
• 单一同位素质量: 313.03848203
• SMILES: c1(nnc(o1)C)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C13H13Cl2N3O2/c1-7-10(14)4-9(5-11(7)15)13(19)18(3)6-12-17-16-8(2)20-12/h4-5H,6H2,1-3H3
• InChIKey: ZMHBSMULJDFELH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8948929
• LogD (pH = 7.4): 1.894893
• Log P: 1.894893
• 摩尔折射率: 78.8865 cm^3
• 极化性: 28.963825 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.19
• LOG S: -3.36
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3