N-[2-(4-{[ethyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

• ChemBase编号: 442654
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c1(nc(c(o1)C)CN(CC)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O3S/c1-5-18(3)10-14-11(2)21-15(16-14)12-8-6-7-9-13(12)17-22(4,19)20/h6-9,17H,5,10H2,1-4H3
• InChIKey: UESFERQOALXIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[ethyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• IUPAC传统名: N-[2-(4-{[ethyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide
• 别名: N-[2-(4-{[ethyl(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.2942967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2971064
• LogD (pH = 7.4): 0.20126066
• Log P: 0.23785597
• 摩尔折射率: 96.471 cm^3
• 极化性: 34.391033 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.61
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4