2-(2,5-dimethoxyphenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 731633
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)Cc2c(ccc(c2)OC)OC)ccc1)C(C)C
• Canonical SMILES: COc1ccc(cc1CC(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)C(C)C)OC
• InChI: InChI=1S/C24H29N3O6S/c1-15(2)34(29,30)27-19-8-6-7-17(11-19)24-26-21(16(3)33-24)14-25-23(28)13-18-12-20(31-4)9-10-22(18)32-5/h6-12,15,27H,13-14H2,1-5H3,(H,25,28)
• InChIKey: FOWXAPNPLBAWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-({5-methyl-2-[3-(propane-2-sulfonamido)phenyl]-1,3-oxazol-4-yl}methyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[(2-{3-[(isopropylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.705618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.135425
• LogD (pH = 7.4): 2.1335552
• Log P: 2.1354537
• 摩尔折射率: 138.1602 cm^3
• 极化性: 50.56644 Å^3
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.88
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 6