N-(2,5-dimethylphenyl)-N'-[(4-sulfamoylphenyl)methyl]propanediamide

• ChemBase编号: 848141
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CC(=O)Nc2c(ccc(c2)C)C)cc1)N
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-12-3-4-13(2)16(9-12)21-18(23)10-17(22)20-11-14-5-7-15(8-6-14)26(19,24)25/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)
• InChIKey: IYQBDGQRGUUZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-[(4-sulfamoylphenyl)methyl]propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-[(4-sulfamoylphenyl)methyl]propanediamide
• 别名: N-[4-(aminosulfonyl)benzyl]-N'-(2,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 10.216775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8772573
• LogD (pH = 7.4): 1.8766785
• Log P: 1.8772647
• 摩尔折射率: 100.8369 cm^3
• 极化性: 38.524227 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.45
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6