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

• ChemBase编号: 795328
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: c1(nc(c(o1)C)CN1CCS(=O)(=O)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H24N2O5S/c1-12-16(23-3)6-5-14(17(12)24-4)18-19-15(13(2)25-18)11-20-7-9-26(21,22)10-8-20/h5-6H,7-11H2,1-4H3
• InChIKey: CQXHKCNZNJTJEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0205544
• LogD (pH = 7.4): 1.0207703
• Log P: 1.020773
• 摩尔折射率: 108.6086 cm^3
• 极化性: 39.361095 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.12
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5