(2R,6S)-2,6-dimethyl-4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholine

• ChemBase编号: 610689
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2C[C@@H](O[C@@H](C2)C)C)cc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-11-24(12-15(2)26-14)19-9-8-16(10-21-19)20-22-18(23-27-20)13-25-17-6-4-3-5-7-17/h3-10,14-15H,11-13H2,1-2H3/t14-,15+
• InChIKey: GADSWITUXDAORL-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8929617
• LogD (pH = 7.4): 3.9674861
• Log P: 3.9685283
• 摩尔折射率: 112.8595 cm^3
• 极化性: 39.086117 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.89
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5