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

• ChemBase编号: 726995
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1)NC1CCCC1
• InChI: InChI=1S/C16H20N4O3S/c21-16(20-13-5-1-2-6-13)12-4-3-7-14(10-12)24(22,23)19-11-15-17-8-9-18-15/h3-4,7-10,13,19H,1-2,5-6,11H2,(H,17,18)(H,20,21)
• InChIKey: SUQUOEGJIUOCMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28870505
• LogD (pH = 7.4): 0.8858893
• Log P: 0.91114044
• 摩尔折射率: 90.3953 cm^3
• 极化性: 35.209652 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: 1.06
• LOG S: -2.65
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5