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

• ChemBase编号: 327344
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S1(=O)(=O)CCN(Cc2nc(oc2C)c2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H22N2O5S/c1-12-14(11-19-6-8-25(20,21)9-7-19)18-17(24-12)13-4-5-15(22-2)16(10-13)23-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: MQCOUEJYTUVBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(3,4-dimethoxyphenyl)-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): 0.5071152
• LogD (pH = 7.4): 0.5073487
• Log P: 0.5073517
• 摩尔折射率: 103.5674 cm^3
• 极化性: 37.597637 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: -2.02
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5