3-(cyclohexylamino)-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 569695
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCc2cnccc2)c1)NC1CCCCC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NC2CCCCC2)cc(c1)S(=O)(=O)Nc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C25H28N4O3S/c30-25(27-18-19-8-7-13-26-17-19)20-14-23(28-21-9-3-1-4-10-21)16-24(15-20)33(31,32)29-22-11-5-2-6-12-22/h2,5-8,11-17,21,28-29H,1,3-4,9-10,18H2,(H,27,30)
• InChIKey: RRHQPQAPPQRMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylamino)-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-(cyclohexylamino)-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-(cyclohexylamino)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.6800623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2377214
• LogD (pH = 7.4): 3.1549172
• Log P: 3.314077
• 摩尔折射率: 130.529 cm^3
• 极化性: 50.014942 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 4.13
• LOG S: -5.63
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 7