({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 639176
• 分子式: C14H16FN3O3S
• 平均质量: 325.3585432
• 单一同位素质量: 325.08964061
• SMILES: S(=O)(=O)(NCc1c(Oc2c(F)cccc2)nccc1)N(C)C
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H16FN3O3S/c1-18(2)22(19,20)17-10-11-6-5-9-16-14(11)21-13-8-4-3-7-12(13)15/h3-9,17H,10H2,1-2H3
• InChIKey: NNNONQBAXVCCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[2-(2-fluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.492868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4239123
• LogD (pH = 7.4): 1.4236604
• Log P: 1.4239717
• 摩尔折射率: 80.7581 cm^3
• 极化性: 31.845089 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4