5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-4-sulfonamide

• ChemBase编号: 439052
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S(=O)(=O)(c1c(onc1)C)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NS(=O)(=O)c1cnoc1C)C
• InChI: InChI=1S/C20H29N3O3S/c1-15(2)11-17-6-8-18(9-7-17)13-23-10-4-5-19(14-23)22-27(24,25)20-12-21-26-16(20)3/h6-9,12,15,19,22H,4-5,10-11,13-14H2,1-3H3
• InChIKey: MNMFPWSLWVFRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 5-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-1,2-oxazole-4-sulfonamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-5-methyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.419127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7787709
• LogD (pH = 7.4): 3.090437
• Log P: 3.1006913
• 摩尔折射率: 108.339 cm^3
• 极化性: 42.093254 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.86
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6