N-(2-fluoroethyl)-3-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 659062
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H21FN4O3S/c1-13-18-8-9-21(13)11-10-20(2)25(23,24)15-5-3-4-14(12-15)16(22)19-7-6-17/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: MCNTZELZPPGTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{methyl[2-(2-methylimidazol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.976365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6797332
• LogD (pH = 7.4): 0.09066981
• Log P: 0.3319265
• 摩尔折射率: 92.9658 cm^3
• 极化性: 35.618214 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7