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

• ChemBase编号: 316420
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(nc(c(o1)C)CNC(=O)c1occc1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1ccco1
• InChI: InChI=1S/C18H19N3O5S/c1-3-27(23,24)21-14-8-5-4-7-13(14)18-20-15(12(2)26-18)11-19-17(22)16-9-6-10-25-16/h4-10,21H,3,11H2,1-2H3,(H,19,22)
• InChIKey: NDQXWQONFKXFML-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}furan-2-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}furan-2-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 7.772896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96006304
• LogD (pH = 7.4): 0.82917637
• Log P: 0.96211314
• 摩尔折射率: 109.0307 cm^3
• 极化性: 38.551044 Å^3
• 极化表面积: 114.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -4.17
• 极化表面积: 114.44 Å^2
• 可自由旋转的化学键: 5