6-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 411096
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1c(c2ncc(C(=O)N(C)C)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)c1ccccc1S(=O)(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H23N3O3S/c1-18(2,3)20-25(23,24)16-9-7-6-8-14(16)15-11-10-13(12-19-15)17(22)21(4)5/h6-12,20H,1-5H3
• InChIKey: JZXHRNVZRQYCGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(tert-butylsulfamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{2-[(tert-butylamino)sulfonyl]phenyl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 9.725749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.970153
• LogD (pH = 7.4): 1.9684937
• Log P: 1.970308
• 摩尔折射率: 98.3973 cm^3
• 极化性: 39.538143 Å^3
• 极化表面积: 79.37 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: 1.04
• LOG S: -2.72
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4