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

• ChemBase编号: 664411
• 分子式: C14H16F2N4O3S
• 平均质量: 358.3636464
• 单一同位素质量: 358.09111783
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCn1cncc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCn1cncc1)F
• InChI: InChI=1S/C14H16F2N4O3S/c15-13(16)9-18-14(21)11-1-3-12(4-2-11)24(22,23)19-6-8-20-7-5-17-10-20/h1-5,7,10,13,19H,6,8-9H2,(H,18,21)
• InChIKey: CMVYCZVXEAHZHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.892898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28117865
• LogD (pH = 7.4): 0.18194148
• Log P: 0.25053167
• 摩尔折射率: 83.5886 cm^3
• 极化性: 31.873922 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6