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

• ChemBase编号: 564104
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2cn(nc2)CC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C24H25N5O5S/c1-4-29-15-18(13-26-29)23(30)25-14-22-16(2)34-24(27-22)17-6-5-7-19(12-17)28-35(31,32)21-10-8-20(33-3)9-11-21/h5-13,15,28H,4,14H2,1-3H3,(H,25,30)
• InChIKey: DTFNKRMYZDLATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9997587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1331594
• LogD (pH = 7.4): 2.049293
• Log P: 2.1343923
• 摩尔折射率: 152.0316 cm^3
• 极化性: 50.45535 Å^3
• 极化表面积: 128.35 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: 8
• 质子供体: 2
• Log P: 2.79
• LOG S: -5.76
• 极化表面积: 128.35 Å^2
• 可自由旋转的化学键: 6