N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methoxybenzamide

• ChemBase编号: 446207
• 分子式: C21H24N4O5S
• 平均质量: 444.50406
• 单一同位素质量: 444.14674089
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(OC)cccc2)cccc1)N(C)C
• Canonical SMILES: COc1ccccc1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C21H24N4O5S/c1-14-18(13-22-20(26)16-10-6-8-12-19(16)29-4)23-21(30-14)15-9-5-7-11-17(15)24-31(27,28)25(2)3/h5-12,24H,13H2,1-4H3,(H,22,26)
• InChIKey: PYOYLGQSGMGNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methoxybenzamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methoxybenzamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.751116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2262746
• LogD (pH = 7.4): 1.2097651
• Log P: 1.2264957
• 摩尔折射率: 126.7987 cm^3
• 极化性: 45.682865 Å^3
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.62
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5