N-cyclopentyl-3-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 616470
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1c(ccc(c1)OC)F)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1)F
• InChI: InChI=1S/C26H28FN3O4S/c1-34-23-11-12-25(27)19(14-23)17-28-22-13-18(26(31)29-20-7-5-6-8-20)15-24(16-22)35(32,33)30-21-9-3-2-4-10-21/h2-4,9-16,20,28,30H,5-8,17H2,1H3,(H,29,31)
• InChIKey: IATSSGWAUJEFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-cyclopentyl-5-[(2-fluoro-5-methoxybenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.6792173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.069605
• LogD (pH = 7.4): 3.9140136
• Log P: 4.0722113
• 摩尔折射率: 134.7645 cm^3
• 极化性: 51.27441 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.75
• LOG S: -6.38
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7