3-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 854641
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCCCn2cncc2)c1)NC1CCC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NC2CCC2)cc(c1)S(=O)(=O)Nc1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C23H27N5O3S/c29-23(25-10-5-12-28-13-11-24-17-28)18-14-21(26-19-8-4-9-19)16-22(15-18)32(30,31)27-20-6-2-1-3-7-20/h1-3,6-7,11,13-17,19,26-27H,4-5,8-10,12H2,(H,25,29)
• InChIKey: MTIFIVAPVFAZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-(cyclobutylamino)-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.732159
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3487666
• LogD (pH = 7.4): 1.6582522
• Log P: 1.6682092
• 摩尔折射率: 125.6772 cm^3
• 极化性: 47.74535 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.65
• LOG S: -5.73
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9