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

• ChemBase编号: 478501
• 分子式: C14H16F2N4O3S
• 平均质量: 358.3636464
• 单一同位素质量: 358.09111783
• SMILES: S(=O)(=O)(NC(c1ncc[nH]1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NC(c1ncc[nH]1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-9(13-17-6-7-18-13)20-24(22,23)11-4-2-10(3-5-11)14(21)19-8-12(15)16/h2-7,9,12,20H,8H2,1H3,(H,17,18)(H,19,21)
• InChIKey: GETWMYINAPCEFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863512
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0066843317
• LogD (pH = 7.4): 0.5697299
• Log P: 0.59153855
• 摩尔折射率: 83.0364 cm^3
• 极化性: 31.872534 Å^3
• 极化表面积: 103.95 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: 3
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5