N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide

• ChemBase编号: 410132
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(NCCNCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCNS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S/c1-12(2)11-19-14-6-4-5-13(9-14)10-15-7-8-16-20(3,17)18/h4-6,9,15-16H,1,7-8,10-11H2,2-3H3
• InChIKey: YXRZOGAMOQSTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}methanesulfonamide
• 别名: N-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.564654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8019993
• LogD (pH = 7.4): -0.085119076
• Log P: 0.8654361
• 摩尔折射率: 80.2085 cm^3
• 极化性: 32.32936 Å^3
• 极化表面积: 67.43 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.19
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8