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

• ChemBase编号: 703201
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: n1c(noc1CN1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2/c1-10-7-19(8-11(2)20-10)9-14-17-15(18-21-14)12-3-5-13(16)6-4-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
• InChIKey: YISJTXHDGQQVAV-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(4-chlorophenyl)-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): 2.7535148
• LogD (pH = 7.4): 3.324565
• Log P: 3.3399284
• 摩尔折射率: 92.6718 cm^3
• 极化性: 31.97606 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.49
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3