4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 688829
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCSCC1)OC
• InChI: InChI=1S/C17H22N2O3S/c1-12-15(11-19-6-8-23-9-7-19)18-17(22-12)14-10-13(20-2)4-5-16(14)21-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: UHUJOMONBHUWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7410421
• LogD (pH = 7.4): 2.0747252
• Log P: 2.2081537
• 摩尔折射率: 103.3257 cm^3
• 极化性: 36.45203 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5