3-{[(2-chloro-5-fluorophenyl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 780033
• 分子式: C13H17ClFNO2S
• 平均质量: 305.7959832
• 单一同位素质量: 305.06525569
• SMILES: S1(=O)(=O)CC(N(Cc2c(ccc(c2)F)Cl)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C13H17ClFNO2S/c1-2-16(12-5-6-19(17,18)9-12)8-10-7-11(15)3-4-13(10)14/h3-4,7,12H,2,5-6,8-9H2,1H3
• InChIKey: FFRVOQGXKRYEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chloro-5-fluorophenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2-chloro-5-fluorophenyl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: (2-chloro-5-fluorobenzyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3500494
• LogD (pH = 7.4): 1.7885067
• Log P: 1.7982807
• 摩尔折射率: 74.9215 cm^3
• 极化性: 29.782383 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.18
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4