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

• ChemBase编号: 411147
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(NCc1c(Oc2c(C)cccc2)nccc1)N(C)C
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-12-7-4-5-9-14(12)21-15-13(8-6-10-16-15)11-17-22(19,20)18(2)3/h4-10,17H,11H2,1-3H3
• InChIKey: SAEIRUUNTCCQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4998455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7946213
• LogD (pH = 7.4): 1.7943846
• Log P: 1.7946911
• 摩尔折射率: 85.5829 cm^3
• 极化性: 33.891758 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: 2.82
• LOG S: -4.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4