N-benzyl-3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 528346
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)NCc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)NCc1ccccc1
• InChI: InChI=1S/C19H20N4O3S/c1-23(14-18-20-10-11-21-18)27(25,26)17-9-5-8-16(12-17)19(24)22-13-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,20,21)(H,22,24)
• InChIKey: AMIAUPUUQBEXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.568515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8852637
• LogD (pH = 7.4): 1.4809746
• Log P: 1.5045878
• 摩尔折射率: 103.4914 cm^3
• 极化性: 39.97073 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 2.36
• LOG S: -4.02
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6