{[7-(azocane-1-carbonyl)-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl}dimethylamine

• ChemBase编号: 368405
• 分子式: C22H35N5O3S
• 平均质量: 449.61
• 单一同位素质量: 449.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CCCCCCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C22H35N5O3S/c1-16(2)13-20-23-19-15-17(24-31(29,30)25(3)4)14-18(21(19)26(20)5)22(28)27-11-9-7-6-8-10-12-27/h14-16,24H,6-13H2,1-5H3
• InChIKey: LGPXFHJKYFEOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-(azocane-1-carbonyl)-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[7-(azocane-1-carbonyl)-1-methyl-2-(2-methylpropyl)-1,3-benzodiazol-5-yl]sulfamoyl}dimethylamine
• 别名: N'-[7-(1-azocanylcarbonyl)-2-isobutyl-1-methyl-1H-benzimidazol-5-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.44477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0094056
• LogD (pH = 7.4): 2.426674
• Log P: 2.4403012
• 摩尔折射率: 123.5495 cm^3
• 极化性: 49.202114 Å^3
• 极化表面积: 87.54 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.35
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3