3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide

• ChemBase编号: 592102
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c2ncccc2ccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2cccc3c2nccc3)cc(c1)S(=O)(=O)N(C)C)NCCCn1cncc1
• InChI: InChI=1S/C25H28N6O3S/c1-30(2)35(33,34)23-15-21(25(32)28-10-5-12-31-13-11-26-18-31)14-22(16-23)29-17-20-7-3-6-19-8-4-9-27-24(19)20/h3-4,6-9,11,13-16,18,29H,5,10,12,17H2,1-2H3,(H,28,32)
• InChIKey: GWRHYKBTQQQKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(8-quinolinylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.13022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.87270635
• LogD (pH = 7.4): 1.3538511
• Log P: 1.4227376
• 摩尔折射率: 137.518 cm^3
• 极化性: 53.2314 Å^3
• 极化表面积: 109.22 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: 7
• 质子供体: 2
• Log P: 1.92
• LOG S: -6.45
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 9