4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 516380
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(nc(c(o1)C)CN1CCS(=O)(=O)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H24N2O4S/c1-12-13(2)17(23-4)6-5-15(12)18-19-16(14(3)24-18)11-20-7-9-25(21,22)10-8-20/h5-6H,7-11H2,1-4H3
• InChIKey: YZKUFNLLXPRSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.691611
• LogD (pH = 7.4): 1.6918626
• Log P: 1.6918658
• 摩尔折射率: 107.1866 cm^3
• 极化性: 38.581112 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.73
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4