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

• ChemBase编号: 496320
• 分子式: C27H31N3O5S
• 平均质量: 509.61714
• 单一同位素质量: 509.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)cc(c1)NCc1cc(cc(c1)OC)OC)Nc1ccccc1
• Canonical SMILES: COc1cc(CNc2cc(cc(c2)S(=O)(=O)Nc2ccccc2)C(=O)NC2CCCC2)cc(c1)OC
• InChI: InChI=1S/C27H31N3O5S/c1-34-24-12-19(13-25(17-24)35-2)18-28-23-14-20(27(31)29-21-8-6-7-9-21)15-26(16-23)36(32,33)30-22-10-4-3-5-11-22/h3-5,10-17,21,28,30H,6-9,18H2,1-2H3,(H,29,31)
• InChIKey: CUZAEBCOPBNXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.679236
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.769214
• LogD (pH = 7.4): 3.6136456
• Log P: 3.771838
• 摩尔折射率: 141.0113 cm^3
• 极化性: 54.11686 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: 4.4
• LOG S: -6.26
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7