3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide

• ChemBase编号: 557877
• 分子式: C27H30ClN3O5S
• 平均质量: 544.0622
• 单一同位素质量: 543.15946976
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1c(c(c(cc1)OC)OC)Cl)Nc1ccccc1
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H30ClN3O5S/c1-35-24-13-12-18(25(28)26(24)36-2)17-29-22-14-19(27(32)30-20-8-6-7-9-20)15-23(16-22)37(33,34)31-21-10-4-3-5-11-21/h3-5,10-16,20,29,31H,6-9,17H2,1-2H3,(H,30,32)
• InChIKey: XYFGLMMHLVLSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• IUPAC传统名: 3-{[(2-chloro-3,4-dimethoxyphenyl)methyl]amino}-N-cyclopentyl-5-(phenylsulfamoyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(2-chloro-3,4-dimethoxybenzyl)amino]-N-cyclopentylbenzamide

理论计算性质

JChem

• Acid pKa: 7.679227
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.3732677
• LogD (pH = 7.4): 4.2176876
• Log P: 4.3758826
• 摩尔折射率: 145.8161 cm^3
• 极化性: 56.036797 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.61
• LOG S: -6.73
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7