N-tert-butyl-2-(6-methoxy-4-methylpyridin-3-yl)benzene-1-sulfonamide

• ChemBase编号: 472120
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(c1c(c2c(cc(nc2)OC)C)cccc1)NC(C)(C)C
• Canonical SMILES: COc1ncc(c(c1)C)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C17H22N2O3S/c1-12-10-16(22-5)18-11-14(12)13-8-6-7-9-15(13)23(20,21)19-17(2,3)4/h6-11,19H,1-5H3
• InChIKey: AYTAUVSXZDGJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(6-methoxy-4-methylpyridin-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-(6-methoxy-4-methylpyridin-3-yl)benzenesulfonamide
• 别名: N-(tert-butyl)-2-(6-methoxy-4-methylpyridin-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.953685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2343936
• LogD (pH = 7.4): 3.2355707
• Log P: 3.2366729
• 摩尔折射率: 91.7154 cm^3
• 极化性: 37.302067 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.73
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4