N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 557572
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C18H26N4O3S/c1-14-17(15(2)25-21-14)26(23,24)20-13-16-9-8-10-19-18(16)22-11-6-4-3-5-7-12-22/h8-10,20H,3-7,11-13H2,1-2H3
• InChIKey: CCWMGRQDNOVTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.347705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7527947
• LogD (pH = 7.4): 2.382017
• Log P: 2.447235
• 摩尔折射率: 102.8376 cm^3
• 极化性: 38.999783 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.12
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4