[(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)sulfamoyl]dimethylamine

• ChemBase编号: 615097
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S(=O)(=O)(Nc1cc(OCc2nc(oc2C)c2occc2)ccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1COc1cccc(c1)NS(=O)(=O)N(C)C)c1ccco1
• InChI: InChI=1S/C17H19N3O5S/c1-12-15(18-17(25-12)16-8-5-9-23-16)11-24-14-7-4-6-13(10-14)19-26(21,22)20(2)3/h4-10,19H,11H2,1-3H3
• InChIKey: HKMAPRCIADERJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)sulfamoyl]dimethylamine
• IUPAC传统名: [(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)sulfamoyl]dimethylamine
• 别名: N'-(3-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.601992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2124215
• LogD (pH = 7.4): 1.2121843
• Log P: 1.2124261
• 摩尔折射率: 105.2145 cm^3
• 极化性: 37.90547 Å^3
• 极化表面积: 97.81 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 97.81 Å^2
• 可自由旋转的化学键: 5