4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 520081
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N(CCOC)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)S(=O)(=O)NCc1[nH]ccn1)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(9-10-23-2)15(20)12-3-5-13(6-4-12)24(21,22)18-11-14-16-7-8-17-14/h3-8,18H,9-11H2,1-2H3,(H,16,17)
• InChIKey: IFYBZZTZTFQHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC传统名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-(2-methoxyethyl)-N-methylbenzamide
• 别名: 4-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-(2-methoxyethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.868214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88929576
• LogD (pH = 7.4): -0.29208565
• Log P: -0.26686087
• 摩尔折射率: 89.9223 cm^3
• 极化性: 34.824444 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.4
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7