3-(3-chloro-4-methylphenyl)-5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 742871
• 分子式: C17H15ClN2O2
• 平均质量: 314.7662
• 单一同位素质量: 314.08220541
• SMILES: n1c(onc1c1cc(c(cc1)C)Cl)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)c1onc(n1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C17H15ClN2O2/c1-11-8-9-13(10-14(11)18)16-19-17(22-20-16)15(21-2)12-6-4-3-5-7-12/h3-10,15H,1-2H3/t15-/m0/s1
• InChIKey: ZBFAZEQRMIXXJW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-methylphenyl)-5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-chloro-4-methylphenyl)-5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazole
• 别名: 3-(3-chloro-4-methylphenyl)-5-[(S)-methoxy(phenyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.091957
• LogD (pH = 7.4): 5.091957
• Log P: 5.091957
• 摩尔折射率: 97.1832 cm^3
• 极化性: 33.30304 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.86
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 4