dimethyl({[(2-phenoxypyridin-3-yl)methyl]sulfamoyl})amine

• ChemBase编号: 634199
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: S(=O)(=O)(NCc1c(Oc2ccccc2)nccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCc1cccnc1Oc1ccccc1)C
• InChI: InChI=1S/C14H17N3O3S/c1-17(2)21(18,19)16-11-12-7-6-10-15-14(12)20-13-8-4-3-5-9-13/h3-10,16H,11H2,1-2H3
• InChIKey: SKHRHGNUOOWRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(2-phenoxypyridin-3-yl)methyl]sulfamoyl})amine
• IUPAC传统名: dimethyl({[(2-phenoxypyridin-3-yl)methyl]sulfamoyl})amine
• 别名: N,N-dimethyl-N'-[(2-phenoxy-3-pyridinyl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.500115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2811996
• LogD (pH = 7.4): 1.2809634
• Log P: 1.2812697
• 摩尔折射率: 80.5417 cm^3
• 极化性: 32.129036 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: 2.32
• LOG S: -4.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4