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

• ChemBase编号: 421593
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2c(noc2C)c2ccccc2)cccc1)N(C)C
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1c(C)onc1c1ccccc1)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C24H25N5O5S/c1-15-20(14-25-23(30)21-16(2)34-27-22(21)17-10-6-5-7-11-17)26-24(33-15)18-12-8-9-13-19(18)28-35(31,32)29(3)4/h5-13,28H,14H2,1-4H3,(H,25,30)
• InChIKey: NYVKTDWNQRLDKM-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]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 8.751113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9811273
• LogD (pH = 7.4): 1.9646187
• Log P: 1.9813495
• 摩尔折射率: 141.6914 cm^3
• 极化性: 51.84877 Å^3
• 极化表面积: 130.57 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: 8
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.69
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 6