3,4-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]-5-sulfamoylbenzamide

• ChemBase编号: 594221
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(Cc2ccncc2)C)cc(c1C)C)N
• Canonical SMILES: CC(NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1ccncc1
• InChI: InChI=1S/C17H21N3O3S/c1-11-8-15(10-16(13(11)3)24(18,22)23)17(21)20-12(2)9-14-4-6-19-7-5-14/h4-8,10,12H,9H2,1-3H3,(H,20,21)(H2,18,22,23)
• InChIKey: OYDPXSGINSVHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[1-(pyridin-4-yl)propan-2-yl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-(1-methyl-2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.178331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7762591
• LogD (pH = 7.4): 1.8900976
• Log P: 1.8924726
• 摩尔折射率: 93.9029 cm^3
• 极化性: 36.199493 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.64
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5