3-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 505610
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: S(=O)(=O)(NCc1nc[nH]c1C)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nc[nH]c1C)Nc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-13-17(20-12-19-13)11-21-26(24,25)16-9-5-6-14(10-16)18(23)22-15-7-3-2-4-8-15/h2-10,12,21H,11H2,1H3,(H,19,20)(H,22,23)
• InChIKey: BFEGXKUQQOXYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84404
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9015131
• LogD (pH = 7.4): 1.6932195
• Log P: 1.7818738
• 摩尔折射率: 100.841 cm^3
• 极化性: 38.238132 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5