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

• ChemBase编号: 358540
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1nccn1C)C
• InChI: InChI=1S/C14H18N4O3S/c1-17(2)14(19)11-5-4-6-12(9-11)22(20,21)16-10-13-15-7-8-18(13)3/h4-9,16H,10H2,1-3H3
• InChIKey: DOJJJXJNOKQCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.858614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53691894
• LogD (pH = 7.4): -0.014647268
• Log P: 0.003790689
• 摩尔折射率: 83.7755 cm^3
• 极化性: 32.184093 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4