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

• ChemBase编号: 861295
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(nc(c(o1)C)CNC(=O)C1CCC1)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H23N3O4S/c1-3-26(23,24)21-15-10-5-4-9-14(15)18-20-16(12(2)25-18)11-19-17(22)13-7-6-8-13/h4-5,9-10,13,21H,3,6-8,11H2,1-2H3,(H,19,22)
• InChIKey: DWLRNGFZBBSOLR-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}cyclobutanecarboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.772897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2700068
• LogD (pH = 7.4): 1.1391202
• Log P: 1.2720569
• 摩尔折射率: 107.9695 cm^3
• 极化性: 38.896793 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.77
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5