N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 708752
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2nc3c([nH]2)cccc3)C)cc(c1C)C)N
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H20N4O3S/c1-10-8-13(9-16(11(10)2)26(19,24)25)18(23)20-12(3)17-21-14-6-4-5-7-15(14)22-17/h4-9,12H,1-3H3,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: HVTZQAWAFGFWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.152677
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2235365
• LogD (pH = 7.4): 2.3308356
• Log P: 2.3330977
• 摩尔折射率: 99.6174 cm^3
• 极化性: 39.554436 Å^3
• 极化表面积: 117.94 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: 3
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4