N,N-dimethyl-3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}sulfamoyl)benzamide

• ChemBase编号: 413952
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCSc1n(ccn1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C15H20N4O3S2/c1-18(2)14(20)12-5-4-6-13(11-12)24(21,22)17-8-10-23-15-16-7-9-19(15)3/h4-7,9,11,17H,8,10H2,1-3H3
• InChIKey: MSYKVORDFKINGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8830713
• LogD (pH = 7.4): 1.0564961
• Log P: 1.0606537
• 摩尔折射率: 96.3603 cm^3
• 极化性: 37.088425 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6