(2R,6S)-2,6-dimethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine

• ChemBase编号: 816898
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1cnc(cc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-4-5-14(7-18-11)22-10-15-6-16(19-24-15)17(21)20-8-12(2)23-13(3)9-20/h4-7,12-13H,8-10H2,1-3H3/t12-,13+
• InChIKey: YQJPLFCXZKFJDA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[(5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.828072
• LogD (pH = 7.4): 1.0333474
• Log P: 1.0367843
• 摩尔折射率: 87.2998 cm^3
• 极化性: 33.21129 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4