N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 598136
• 分子式: C25H25N3O6S
• 平均质量: 495.5475
• 单一同位素质量: 495.14640654
• SMILES: c1(nc(c(o1)C)CNC(=O)c1oc(cc1)c1ccc(cc1)OC)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC
• InChI: InChI=1S/C25H25N3O6S/c1-4-35(30,31)28-20-8-6-5-7-19(20)25-27-21(16(2)33-25)15-26-24(29)23-14-13-22(34-23)17-9-11-18(32-3)12-10-17/h5-14,28H,4,15H2,1-3H3,(H,26,29)
• InChIKey: FWJGADWDLZWGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7728963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3696182
• LogD (pH = 7.4): 2.2387316
• Log P: 2.3716683
• 摩尔折射率: 140.5076 cm^3
• 极化性: 51.953327 Å^3
• 极化表面积: 123.67 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: 7
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.25
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 6