3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(2-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 481344
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(C)cccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccccc2C)cc(c1)S(=O)(=O)N(C)C)NCCCn1ccnc1
• InChI: InChI=1S/C23H29N5O3S/c1-18-7-4-5-8-19(18)16-26-21-13-20(14-22(15-21)32(30,31)27(2)3)23(29)25-9-6-11-28-12-10-24-17-28/h4-5,7-8,10,12-15,17,26H,6,9,11,16H2,1-3H3,(H,25,29)
• InChIKey: RIDDZSQPUUZNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-{[(2-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-{[(2-methylphenyl)methyl]amino}benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(2-methylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.130294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2455802
• LogD (pH = 7.4): 1.7098378
• Log P: 1.7785044
• 摩尔折射率: 128.6379 cm^3
• 极化性: 48.39589 Å^3
• 极化表面积: 96.33 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: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -6.13
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9