N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 708014
• 分子式: C25H26FN3O3S
• 平均质量: 467.5556432
• 单一同位素质量: 467.16789093
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1ccc(F)cc1)Nc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H26FN3O3S/c26-20-12-10-18(11-13-20)17-27-23-14-19(25(30)28-21-6-4-5-7-21)15-24(16-23)33(31,32)29-22-8-2-1-3-9-22/h1-3,8-16,21,27,29H,4-7,17H2,(H,28,30)
• InChIKey: SWANAHJRVQEGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-{[(4-fluorophenyl)methyl]amino}-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-N-cyclopentyl-5-[(4-fluorobenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.6792364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.227257
• LogD (pH = 7.4): 4.07169
• Log P: 4.2298827
• 摩尔折射率: 128.3013 cm^3
• 极化性: 48.740463 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.54
• LOG S: -6.63
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7