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

• ChemBase编号: 426679
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(nc(c(o1)C)CN(CC(CC)CC)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CCC(CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)C)CC
• InChI: InChI=1S/C19H29N3O3S/c1-6-15(7-2)12-22(4)13-18-14(3)25-19(20-18)16-10-8-9-11-17(16)21-26(5,23)24/h8-11,15,21H,6-7,12-13H2,1-5H3
• InChIKey: TYHBHROSNNFUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4541454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.060941335
• LogD (pH = 7.4): 1.5015074
• Log P: 1.7129499
• 摩尔折射率: 114.6686 cm^3
• 极化性: 41.749203 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.76
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6