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

• ChemBase编号: 543102
• 分子式: C16H21FN4O3S
• 平均质量: 368.4263432
• 单一同位素质量: 368.13183977
• SMILES: S(=O)(=O)(N(Cc1n(ccn1)C)CC)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N(Cc1nccn1C)CC
• InChI: InChI=1S/C16H21FN4O3S/c1-3-21(12-15-18-9-10-20(15)2)25(23,24)14-6-4-5-13(11-14)16(22)19-8-7-17/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,22)
• InChIKey: JXBNUKGFAAXFRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024204107
• LogD (pH = 7.4): 0.5447182
• Log P: 0.5615884
• 摩尔折射率: 93.1243 cm^3
• 极化性: 35.613632 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: 1.39
• LOG S: -3.07
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7