3-[ethyl({[4-(2-fluorophenyl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 746625
• 分子式: C19H22FNO2S
• 平均质量: 347.4468832
• 单一同位素质量: 347.13552817
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(c3c(F)cccc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C19H22FNO2S/c1-2-21(17-11-12-24(22,23)14-17)13-15-7-9-16(10-8-15)18-5-3-4-6-19(18)20/h3-10,17H,2,11-14H2,1H3
• InChIKey: YPZLWKOZYUBMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[4-(2-fluorophenyl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[4-(2-fluorophenyl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(2'-fluoro-4-biphenylyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.388395
• LogD (pH = 7.4): 2.7118673
• Log P: 2.8414614
• 摩尔折射率: 95.2529 cm^3
• 极化性: 38.784233 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.91
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5