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

• ChemBase编号: 821573
• 分子式: C24H27N3O6S
• 平均质量: 485.55268
• 单一同位素质量: 485.1620566
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2CCOCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O6S/c1-16-22(15-25-23(28)17-10-12-32-13-11-17)26-24(33-16)18-4-3-5-19(14-18)27-34(29,30)21-8-6-20(31-2)7-9-21/h3-9,14,17,27H,10-13,15H2,1-2H3,(H,25,28)
• InChIKey: MSVUULIKDKGADL-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)oxane-4-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)oxane-4-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.99976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9153357
• LogD (pH = 7.4): 1.8314568
• Log P: 1.9165555
• 摩尔折射率: 136.4598 cm^3
• 极化性: 49.8276 Å^3
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.22
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 6