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

• ChemBase编号: 358206
• 分子式: C27H31N3O4S
• 平均质量: 493.61774
• 单一同位素质量: 493.20352749
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1cc(c(cc1)OC)C)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H31N3O4S/c1-19-14-20(12-13-26(19)34-2)18-28-24-15-21(27(31)29-22-8-6-7-9-22)16-25(17-24)35(32,33)30-23-10-4-3-5-11-23/h3-5,10-17,22,28,30H,6-9,18H2,1-2H3,(H,29,31)
• InChIKey: FKRKFEFZFQAZKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6792364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.440305
• LogD (pH = 7.4): 4.2847385
• Log P: 4.4429307
• 摩尔折射率: 139.5893 cm^3
• 极化性: 53.354687 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: 4.81
• LOG S: -6.83
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7