1-[3-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 477167
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O5/c1-12-9-21(10-13(2)25-12)19(23)18-8-17(26-20-18)11-24-16-6-4-5-15(7-16)14(3)22/h4-8,12-13H,9-11H2,1-3H3/t12-,13+
• InChIKey: TWSOUVWKIXIAKL-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{3-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.680734
• LogD (pH = 7.4): 1.680734
• Log P: 1.680734
• 摩尔折射率: 95.268 cm^3
• 极化性: 36.07429 Å^3
• 极化表面积: 81.87 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: 1.73
• LOG S: -3.2
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5