3,5-dichloro-N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-methylbenzamide

• ChemBase编号: 650496
• 分子式: C14H15Cl2N3O3
• 平均质量: 344.1932
• 单一同位素质量: 343.04904672
• SMILES: n1c(noc1CCOC)CNC(=O)c1cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C14H15Cl2N3O3/c1-8-10(15)5-9(6-11(8)16)14(20)17-7-12-18-13(22-19-12)3-4-21-2/h5-6H,3-4,7H2,1-2H3,(H,17,20)
• InChIKey: IKVVSWJPFKFKKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8005164
• LogD (pH = 7.4): 2.8005164
• Log P: 2.8005164
• 摩尔折射率: 85.0168 cm^3
• 极化性: 31.535982 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6