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

• ChemBase编号: 427624
• 分子式: C16H17Cl2N3O3
• 平均质量: 370.23048
• 单一同位素质量: 369.06469678
• SMILES: n1c(onc1CCNC(=O)c1cc(c(c(c1)Cl)C)Cl)C1OCCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H17Cl2N3O3/c1-9-11(17)7-10(8-12(9)18)15(22)19-5-4-14-20-16(24-21-14)13-3-2-6-23-13/h7-8,13H,2-6H2,1H3,(H,19,22)
• InChIKey: XCPXDLSJKJSFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3503015
• LogD (pH = 7.4): 3.3503015
• Log P: 3.3503015
• 摩尔折射率: 92.3031 cm^3
• 极化性: 34.543865 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5