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

• ChemBase编号: 525227
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2C[C@@H](O[C@@H](C2)C)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H24N4O4/c1-13-11-25(12-14(2)28-13)18-9-8-15(10-22-18)21-23-20(24-29-21)16-6-5-7-17(26-3)19(16)27-4/h5-10,13-14H,11-12H2,1-4H3/t13-,14+
• InChIKey: XWSDQAQOOKDUFJ-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.856118
• LogD (pH = 7.4): 3.9305198
• Log P: 3.9315603
• 摩尔折射率: 130.6105 cm^3
• 极化性: 42.297344 Å^3
• 极化表面积: 82.74 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: 7
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.82
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3