3-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 453907
• 分子式: C14H15Cl2NO3S
• 平均质量: 348.2448
• 单一同位素质量: 347.01496971
• SMILES: S1(=O)(=O)C=CC(C1)NCc1cc(c(c(c1)Cl)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H15Cl2NO3S/c1-2-4-20-14-12(15)6-10(7-13(14)16)8-17-11-3-5-21(18,19)9-11/h2-3,5-7,11,17H,1,4,8-9H2
• InChIKey: LDLYKKPWDJPMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-[4-(allyloxy)-3,5-dichlorobenzyl]-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.861346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9601568
• LogD (pH = 7.4): 2.2801347
• Log P: 2.4095109
• 摩尔折射率: 85.0026 cm^3
• 极化性: 34.06018 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.6
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6