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

• ChemBase编号: 415531
• 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)NCCc1nc[nH]c1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1nc[nH]c1)F
• InChI: InChI=1S/C14H16F2N4O3S/c15-13(16)8-18-14(21)10-1-3-12(4-2-10)24(22,23)20-6-5-11-7-17-9-19-11/h1-4,7,9,13,20H,5-6,8H2,(H,17,19)(H,18,21)
• InChIKey: HKGJJXZQKABKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.26809248
• 摩尔折射率: 83.3927 cm^3
• 极化性: 31.873457 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.896244
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5207468
• LogD (pH = 7.4): 0.21491346

Provided by Chembridge

• Log P: 0.41
• LOG S: -2.16
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3