N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylbutanamide

• ChemBase编号: 616232
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)CC(C)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC(C)C
• InChI: InChI=1S/C23H27N3O5S/c1-15(2)12-22(27)24-14-21-16(3)31-23(25-21)17-6-5-7-18(13-17)26-32(28,29)20-10-8-19(30-4)9-11-20/h5-11,13,15,26H,12,14H2,1-4H3,(H,24,27)
• InChIKey: YPNMERBHOKVYIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9264536
• LogD (pH = 7.4): 2.8425748
• Log P: 2.9276733
• 摩尔折射率: 131.4856 cm^3
• 极化性: 47.996723 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.95
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6