(1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 397874
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(CC(NCc1c(Oc2c(OC)cccc2)nccc1)C)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(CS(=O)(=O)C)C
• InChI: InChI=1S/C17H22N2O4S/c1-13(12-24(3,20)21)19-11-14-7-6-10-18-17(14)23-16-9-5-4-8-15(16)22-2/h4-10,13,19H,11-12H2,1-3H3
• InChIKey: UBYNYHNUAJEYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: (1-methanesulfonylpropan-2-yl)({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-(methylsulfonyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66190296
• LogD (pH = 7.4): 0.97610825
• Log P: 1.3472632
• 摩尔折射率: 92.6528 cm^3
• 极化性: 37.191788 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -0.75
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8