2-fluoro-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-5-sulfamoylbenzamide

• ChemBase编号: 386885
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cc(ccc2)C)C(C)C)c(cc1)F)N
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C(C)C
• InChI: InChI=1S/C18H21FN2O3S/c1-12(2)21(11-14-6-4-5-13(3)9-14)18(22)16-10-15(25(20,23)24)7-8-17(16)19/h4-10,12H,11H2,1-3H3,(H2,20,23,24)
• InChIKey: OJYOJVVABNCHEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-isopropyl-N-[(3-methylphenyl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-isopropyl-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.549007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.031214
• LogD (pH = 7.4): 3.028529
• Log P: 3.0312483
• 摩尔折射率: 96.1253 cm^3
• 极化性: 36.852345 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5