1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 469810
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(noc1CCN(C2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-14-10-23(11-15(2)25-14)19(24)13-22-9-8-18-17(12-22)20(21-26-18)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15+
• InChIKey: USMZNUSAOJPSFU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52989715
• LogD (pH = 7.4): 1.6934841
• Log P: 1.7764943
• 摩尔折射率: 99.7167 cm^3
• 极化性: 39.405254 Å^3
• 极化表面积: 58.81 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: 2.27
• LOG S: -3.73
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3