3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(2-methylpropyl)amino]benzamide

• ChemBase编号: 377281
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC(C)C)N(C)C
• Canonical SMILES: CC(CNc1cc(cc(c1)S(=O)(=O)N(C)C)C(=O)NCCCn1ccnc1)C
• InChI: InChI=1S/C19H29N5O3S/c1-15(2)13-22-17-10-16(11-18(12-17)28(26,27)23(3)4)19(25)21-6-5-8-24-9-7-20-14-24/h7,9-12,14-15,22H,5-6,8,13H2,1-4H3,(H,21,25)
• InChIKey: QJNQIBQLUUXHBD-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-methylpropyl)amino]benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-[(2-methylpropyl)amino]benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-(isobutylamino)benzamide

理论计算性质

JChem

• Acid pKa: 14.135073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2505428
• LogD (pH = 7.4): 0.71622825
• Log P: 0.78491306
• 摩尔折射率: 112.7283 cm^3
• 极化性: 42.585487 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: 2.04
• LOG S: -5.17
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8