3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase编号: 859492
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2cc(cc(c2)C)C)cc1)N
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N2O3S/c1-13-9-14(2)11-16(10-13)5-8-18(21)20-12-15-3-6-17(7-4-15)24(19,22)23/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: ZONCHVPERXYZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(3,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.217257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8296354
• LogD (pH = 7.4): 2.8290572
• Log P: 2.8296428
• 摩尔折射率: 95.5384 cm^3
• 极化性: 37.293163 Å^3
• 极化表面积: 89.26 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 6