3-[(furan-3-ylmethyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 599833
• 分子式: C24H22N4O4S
• 平均质量: 462.52088
• 单一同位素质量: 462.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)cc(c1)NCc1cocc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NCc2ccoc2)cc(c1)S(=O)(=O)Nc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C24H22N4O4S/c29-24(27-15-18-5-4-9-25-14-18)20-11-22(26-16-19-8-10-32-17-19)13-23(12-20)33(30,31)28-21-6-2-1-3-7-21/h1-14,17,26,28H,15-16H2,(H,27,29)
• InChIKey: DKNGQCXFDWAOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(furan-3-ylmethyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(furan-3-ylmethyl)amino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(3-furylmethyl)amino]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.6797943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3043847
• LogD (pH = 7.4): 2.2203085
• Log P: 2.379525
• 摩尔折射率: 126.6408 cm^3
• 极化性: 48.007725 Å^3
• 极化表面积: 113.33 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: 5
• 质子供体: 3
• Log P: 2.73
• LOG S: -5.1
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 8