2-(4-chloro-2-methylphenoxy)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}propanamide

• ChemBase编号: 335487
• 分子式: C23H26ClN3O5S
• 平均质量: 491.98764
• 单一同位素质量: 491.12816963
• SMILES: c1(nc(c(o1)C)CNC(=O)C(Oc1c(cc(cc1)Cl)C)C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C23H26ClN3O5S/c1-5-33(29,30)27-19-9-7-6-8-18(19)23-26-20(15(3)32-23)13-25-22(28)16(4)31-21-11-10-17(24)12-14(21)2/h6-12,16,27H,5,13H2,1-4H3,(H,25,28)
• InChIKey: XCITXGZQGVTELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 7.7728777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2487757
• LogD (pH = 7.4): 3.1178815
• Log P: 3.250826
• 摩尔折射率: 136.2713 cm^3
• 极化性: 49.856544 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: 3.82
• LOG S: -5.43
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7