2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethane-1-sulfonamide

• ChemBase编号: 500530
• 分子式: C13H18Cl2N2O3S
• 平均质量: 353.26462
• 单一同位素质量: 352.04151881
• SMILES: S(=O)(=O)(CCNCc1cc(c(c(c1)Cl)OCC=C)Cl)NC
• Canonical SMILES: CNS(=O)(=O)CCNCc1cc(Cl)c(c(c1)Cl)OCC=C
• InChI: InChI=1S/C13H18Cl2N2O3S/c1-3-5-20-13-11(14)7-10(8-12(13)15)9-17-4-6-21(18,19)16-2/h3,7-8,16-17H,1,4-6,9H2,2H3
• InChIKey: ZBTMUULUZAOCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-N-methylethanesulfonamide
• 别名: 2-{[4-(allyloxy)-3,5-dichlorobenzyl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.685613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38978252
• LogD (pH = 7.4): 1.3383214
• Log P: 1.9823533
• 摩尔折射率: 85.6599 cm^3
• 极化性: 34.34887 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: 2.88
• LOG S: -3.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8