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

• ChemBase编号: 596350
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: S1(=O)(=O)CCN(Cc2nc(oc2C)c2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20N2O3S2/c1-12-15(11-18-7-9-23(19,20)10-8-18)17-16(21-12)13-3-5-14(22-2)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: MBNBFGMTXCEXTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4506634
• LogD (pH = 7.4): 1.4509083
• Log P: 1.4509114
• 摩尔折射率: 103.3999 cm^3
• 极化性: 37.413227 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.44
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4