3-(dimethylsulfamoyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 521057
• 分子式: C19H22N4O4S2
• 平均质量: 434.53238
• 单一同位素质量: 434.1082472
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2nccs2)C)cc(c1)NCc1occc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(NCc2ccco2)cc(c1)S(=O)(=O)N(C)C)Cc1nccs1
• InChI: InChI=1S/C19H22N4O4S2/c1-22(2)29(25,26)17-10-14(19(24)23(3)13-18-20-6-8-28-18)9-15(11-17)21-12-16-5-4-7-27-16/h4-11,21H,12-13H2,1-3H3
• InChIKey: BXKVRJXSOBCNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylsulfamoyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 3-(dimethylsulfamoyl)-5-[(furan-2-ylmethyl)amino]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 3-[(dimethylamino)sulfonyl]-5-[(2-furylmethyl)amino]-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 16.177483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0383432
• LogD (pH = 7.4): 1.0385487
• Log P: 1.0385513
• 摩尔折射率: 113.2264 cm^3
• 极化性: 42.707508 Å^3
• 极化表面积: 95.75 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.27
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7