2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 528659
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1CC(OCC1)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13-10-19(24-4)14(2)9-17(13)20-21-18(15(3)26-20)12-22-6-8-25-16(11-22)5-7-23/h9-10,16,23H,5-8,11-12H2,1-4H3
• InChIKey: JUGRXZGQZMZRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.8879385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6791534
• LogD (pH = 7.4): 2.2283165
• Log P: 2.2426333
• 摩尔折射率: 111.4872 cm^3
• 极化性: 39.39141 Å^3
• 极化表面积: 67.96 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.83
• 极化表面积: 67.96 Å^2