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

• ChemBase编号: 346458
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2(C)CCCCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C26H31N3O5S/c1-18-23(17-27-25(30)26(2)14-5-4-6-15-26)28-24(34-18)19-8-7-9-20(16-19)29-35(31,32)22-12-10-21(33-3)11-13-22/h7-13,16,29H,4-6,14-15,17H2,1-3H3,(H,27,30)
• InChIKey: LPCMKRIZBQXNJO-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-methylcyclohexane-1-carboxamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-1-methylcyclohexane-1-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.99976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.163846
• LogD (pH = 7.4): 4.0799675
• Log P: 4.1650662
• 摩尔折射率: 143.4123 cm^3
• 极化性: 52.787014 Å^3
• 极化表面积: 110.53 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: 6
• 质子供体: 2
• Log P: 4.26
• LOG S: -5.62
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6