N-[2-(1H-imidazol-1-yl)ethyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 714678
• 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)NCCn2cncc2)cc(c1)NCCC(C)C)Nc1ccccc1
• Canonical SMILES: CC(CCNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCCn1ccnc1)C
• InChI: InChI=1S/C23H29N5O3S/c1-18(2)8-9-25-21-14-19(23(29)26-11-13-28-12-10-24-17-28)15-22(16-21)32(30,31)27-20-6-4-3-5-7-20/h3-7,10,12,14-18,25,27H,8-9,11,13H2,1-2H3,(H,26,29)
• InChIKey: FPNCCTXCODZXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-[(3-methylbutyl)amino]-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-[2-(1H-imidazol-1-yl)ethyl]-5-[(3-methylbutyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.731626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9899827
• LogD (pH = 7.4): 2.3005147
• Log P: 2.3113766
• 摩尔折射率: 127.4218 cm^3
• 极化性: 48.468487 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.42
• LOG S: -5.6
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 9