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

• ChemBase编号: 706450
• 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)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H28N2O4/c1-13-14(2)19(24-4)6-5-17(13)20-21-18(15(3)26-20)12-22-8-10-25-16(11-22)7-9-23/h5-6,16,23H,7-12H2,1-4H3
• InChIKey: HDKPDSJTEQGOIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6787342
• LogD (pH = 7.4): 2.2282977
• Log P: 2.2426333
• 摩尔折射率: 111.4872 cm^3
• 极化性: 39.3916 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 2.35
• LOG S: -2.83
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 6