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

• ChemBase编号: 342641
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc(c(c(c1)Cl)C)Cl)C
• Canonical SMILES: CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H17Cl2N3O2/c1-9-12(17)6-11(7-13(9)18)16(22)21(2)8-14-19-15(23-20-14)10-4-3-5-10/h6-7,10H,3-5,8H2,1-2H3
• InChIKey: DKGYJWVLPKZFOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.725143 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.210329
• LogD (pH = 7.4): 4.210329
• Log P: 4.210329
• 摩尔折射率: 90.7609 cm^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.45