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

• ChemBase编号: 647051
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: c1(nc(c(o1)C)CN1CCN(S(=O)(=O)N)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)S(=O)(=O)N)c1sccc1C
• InChI: InChI=1S/C14H20N4O3S2/c1-10-3-8-22-13(10)14-16-12(11(2)21-14)9-17-4-6-18(7-5-17)23(15,19)20/h3,8H,4-7,9H2,1-2H3,(H2,15,19,20)
• InChIKey: UWBREOSDYQSHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39917815
• LogD (pH = 7.4): 0.56331646
• Log P: 0.5659052
• 摩尔折射率: 99.6673 cm^3
• 极化性: 35.682487 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.1
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3