4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine-1-sulfonamide

• ChemBase编号: 782859
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(oc2C)c2ccc(SC)cc2)CC1)N
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O3S2/c1-12-15(11-19-7-9-20(10-8-19)25(17,21)22)18-16(23-12)13-3-5-14(24-2)6-4-13/h3-6H,7-11H2,1-2H3,(H2,17,21,22)
• InChIKey: ZHUDAMIUIUQMLV-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)piperazine-1-sulfonamide
• IUPAC传统名: 4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine-1-sulfonamide
• 别名: 4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6676531
• LogD (pH = 7.4): 0.89958805
• Log P: 0.9035529
• 摩尔折射率: 110.4951 cm^3
• 极化性: 40.08634 Å^3
• 极化表面积: 92.67 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: 1
• Log P: 1.14
• LOG S: -1.95
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4