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

• ChemBase编号: 432353
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C(=O)C
• InChI: InChI=1S/C20H24N2O6/c1-12-9-22(10-13(2)27-12)20(24)17-8-16(28-21-17)11-26-18-6-5-15(14(3)23)7-19(18)25-4/h5-8,12-13H,9-11H2,1-4H3/t12-,13+
• InChIKey: JLIPBXABVJBBMJ-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5230628
• LogD (pH = 7.4): 1.5230628
• Log P: 1.5230628
• 摩尔折射率: 101.7312 cm^3
• 极化性: 38.621727 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5