2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 326831
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(cc(o1)CNC(=O)CN1C[C@@H](O[C@@H](C1)C)C)c1ncccc1
• Canonical SMILES: O=C(CN1C[C@H](C)O[C@@H](C1)C)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H22N4O3/c1-12-9-21(10-13(2)23-12)11-17(22)19-8-14-7-16(20-24-14)15-5-3-4-6-18-15/h3-7,12-13H,8-11H2,1-2H3,(H,19,22)/t12-,13+
• InChIKey: BKLWNOVBCRNXBQ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.145189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5487822
• LogD (pH = 7.4): 0.90277535
• Log P: 0.90980905
• 摩尔折射率: 88.8711 cm^3
• 极化性: 35.646816 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.25
• LOG S: -2.48
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5