(2R,6S)-4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,6-dimethylmorpholine

• ChemBase编号: 464851
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11-8-20(9-12(2)21-11)10-16-18-15(19-22-16)7-13-5-3-4-6-14(13)17/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
• InChIKey: ZHLPMGWIZPCQQJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0241492
• LogD (pH = 7.4): 3.2978168
• Log P: 3.302706
• 摩尔折射率: 86.607 cm^3
• 极化性: 33.062733 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4