3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 662714
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(NCc1n(cnc1)CC)c1cc(C(=O)NCCOC)ccc1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cncn1CC
• InChI: InChI=1S/C16H22N4O4S/c1-3-20-12-17-10-14(20)11-19-25(22,23)15-6-4-5-13(9-15)16(21)18-7-8-24-2/h4-6,9-10,12,19H,3,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: OLQSKQMAGURYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-{[(3-ethylimidazol-4-yl)methyl]sulfamoyl}-N-(2-methoxyethyl)benzamide
• 别名: 3-({[(1-ethyl-1H-imidazol-5-yl)methyl]amino}sulfonyl)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5376246
• LogD (pH = 7.4): -0.0967648
• Log P: -0.06321826
• 摩尔折射率: 95.2214 cm^3
• 极化性: 36.575077 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8