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

• ChemBase编号: 484397
• 分子式: C23H23N5O5S
• 平均质量: 481.52422
• 单一同位素质量: 481.14198986
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2n(ncc2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C23H23N5O5S/c1-15-20(14-24-22(29)21-11-12-25-28(21)2)26-23(33-15)16-5-4-6-17(13-16)27-34(30,31)19-9-7-18(32-3)8-10-19/h4-13,27H,14H2,1-3H3,(H,24,29)
• InChIKey: VDSFVWSJTJOBHF-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)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6963502
• LogD (pH = 7.4): 1.6124867
• Log P: 1.6975853
• 摩尔折射率: 147.1605 cm^3
• 极化性: 48.6232 Å^3
• 极化表面积: 128.35 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: 8
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.42
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 6