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

• ChemBase编号: 427781
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cc(S(=O)(=O)N)c(c(c1)C)C)C
• Canonical SMILES: CN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O3S/c1-12-9-14(10-17(13(12)2)27(20,25)26)19(24)22(3)11-18-21-15-7-5-6-8-16(15)23(18)4/h5-10H,11H2,1-4H3,(H2,20,25,26)
• InChIKey: KGSKBJKCMSAAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1759405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1184075
• LogD (pH = 7.4): 2.2097218
• Log P: 2.2116857
• 摩尔折射率: 104.9169 cm^3
• 极化性: 41.314068 Å^3
• 极化表面积: 98.29 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: 1.89
• LOG S: -3.63
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4