({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 382821
• 分子式: C14H15F2N3O3S
• 平均质量: 343.3490064
• 单一同位素质量: 343.0802188
• SMILES: S(=O)(=O)(NCc1c(Oc2cc(c(cc2)F)F)nccc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H15F2N3O3S/c1-19(2)23(20,21)18-9-10-4-3-7-17-14(10)22-11-5-6-12(15)13(16)8-11/h3-8,18H,9H2,1-2H3
• InChIKey: BLNVUWSTPYBMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.49971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5666041
• LogD (pH = 7.4): 1.566367
• Log P: 1.5666735
• 摩尔折射率: 80.9745 cm^3
• 极化性: 31.607113 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: 2.53
• LOG S: -4.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4