N-cyclohexyl-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 749545
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NC(c1ncc[nH]1)C)c1ccc(C(=O)NC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC(c1[nH]ccn1)C)NC1CCCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-13(17-19-11-12-20-17)22-26(24,25)16-9-7-14(8-10-16)18(23)21-15-5-3-2-4-6-15/h7-13,15,22H,2-6H2,1H3,(H,19,20)(H,21,23)
• InChIKey: TWACOFSHGQXVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864074
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.339619
• LogD (pH = 7.4): 1.9026664
• Log P: 1.9244733
• 摩尔折射率: 99.4902 cm^3
• 极化性: 38.87669 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: 2.03
• LOG S: -3.68
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5