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

• ChemBase编号: 407899
• 分子式: C17H19N5O5S
• 平均质量: 405.42826
• 单一同位素质量: 405.11068973
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nonc1C)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1nonc1C
• InChI: InChI=1S/C17H19N5O5S/c1-4-28(24,25)22-13-8-6-5-7-12(13)17-19-14(11(3)26-17)9-18-16(23)15-10(2)20-27-21-15/h5-8,22H,4,9H2,1-3H3,(H,18,23)
• InChIKey: KPLNKSISRCZMGP-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}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7728143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0058818003
• LogD (pH = 7.4): -0.12503523
• Log P: 0.007932269
• 摩尔折射率: 111.2299 cm^3
• 极化性: 38.648544 Å^3
• 极化表面积: 140.22 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: 8
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.91
• 极化表面积: 140.22 Å^2
• 可自由旋转的化学键: 5