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

• ChemBase编号: 746142
• 分子式: C18H20N2O5S
• 平均质量: 376.4268
• 单一同位素质量: 376.10929275
• SMILES: c1(noc(c1)COc1c(cc(C(=O)C)cc1)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(ccc1OCc1onc(c1)C(=O)N1CCSCC1)C(=O)C
• InChI: InChI=1S/C18H20N2O5S/c1-12(21)13-3-4-16(17(9-13)23-2)24-11-14-10-15(19-25-14)18(22)20-5-7-26-8-6-20/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: AJQBDTMSOOLCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-{[3-(thiomorpholine-4-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-methoxy-4-{[3-(thiomorpholine-4-carbonyl)-1,2-oxazol-5-yl]methoxy}phenyl)ethanone
• 别名: 1-(3-methoxy-4-{[3-(4-thiomorpholinylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.135126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2695719
• LogD (pH = 7.4): 1.269572
• Log P: 1.269572
• 摩尔折射率: 99.1792 cm^3
• 极化性: 37.29622 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.64
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5