3-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-phenylpropanamide

• ChemBase编号: 450412
• 分子式: C20H20ClN3O2S
• 平均质量: 401.9097
• 单一同位素质量: 401.09647558
• SMILES: n1c(noc1CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C20H20ClN3O2S/c1-27-13-18-23-20(26-24-18)12-22-19(25)11-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)21/h2-10,16H,11-13H2,1H3,(H,22,25)
• InChIKey: QADNMRJGVHTHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.163099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.288841
• LogD (pH = 7.4): 4.288834
• Log P: 4.288841
• 摩尔折射率: 109.7942 cm^3
• 极化性: 41.81637 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.16
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8