2-fluoro-N-{[3-(propan-2-yloxy)phenyl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 545032
• 分子式: C17H19FN2O4S
• 平均质量: 366.4071632
• 单一同位素质量: 366.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(OC(C)C)ccc2)c(cc1)F)N
• Canonical SMILES: CC(Oc1cccc(c1)CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C17H19FN2O4S/c1-11(2)24-13-5-3-4-12(8-13)10-20-17(21)15-9-14(25(19,22)23)6-7-16(15)18/h3-9,11H,10H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: RJBGSYAINREIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[3-(propan-2-yloxy)phenyl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(3-isopropoxyphenyl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-(3-isopropoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.551188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1364455
• LogD (pH = 7.4): 2.1337738
• Log P: 2.1364796
• 摩尔折射率: 92.6506 cm^3
• 极化性: 35.810455 Å^3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 6