2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase编号: 434371
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C(c2ccc(cc2)C)N(C)C)cc1)N
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-4-8-15(9-5-13)17(21(2)3)18(22)20-12-14-6-10-16(11-7-14)25(19,23)24/h4-11,17H,12H2,1-3H3,(H,20,22)(H2,19,23,24)
• InChIKey: MULGYCGOMAWZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]acetamide
• 别名: N-[4-(aminosulfonyl)benzyl]-2-(dimethylamino)-2-(4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.217879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.010047926
• LogD (pH = 7.4): 1.5737262
• Log P: 1.8652409
• 摩尔折射率: 98.9612 cm^3
• 极化性: 38.89413 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6