N-[2-(dimethylamino)ethyl]-3-[(furan-3-ylmethyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide

• ChemBase编号: 324355
• 分子式: C23H28N4O5S
• 平均质量: 472.55722
• 单一同位素质量: 472.17804102
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN(C)C)cc(c1)NCc1cocc1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(NCc2ccoc2)cc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C23H28N4O5S/c1-27(2)10-9-24-23(28)18-12-20(25-15-17-8-11-32-16-17)14-22(13-18)33(29,30)26-19-4-6-21(31-3)7-5-19/h4-8,11-14,16,25-26H,9-10,15H2,1-3H3,(H,24,28)
• InChIKey: FGWUOKICWTWUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[(furan-3-ylmethyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[(furan-3-ylmethyl)amino]-5-[(4-methoxyphenyl)sulfamoyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[(3-furylmethyl)amino]-5-{[(4-methoxyphenyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.7799706
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0955454
• LogD (pH = 7.4): 0.5592428
• Log P: 0.86792606
• 摩尔折射率: 128.6674 cm^3
• 极化性: 48.900703 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.4
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8