3-{[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 430598
• 分子式: C14H17F2NO4S
• 平均质量: 333.3508864
• 单一同位素质量: 333.08463547
• SMILES: S1(=O)(=O)CC(N(Cc2cc3OC(Oc3cc2)(F)F)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C14H17F2NO4S/c1-2-17(11-5-6-22(18,19)9-11)8-10-3-4-12-13(7-10)21-14(15,16)20-12/h3-4,7,11H,2,5-6,8-9H2,1H3
• InChIKey: QQBVFPDSYRACKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-ethyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91669756
• LogD (pH = 7.4): 2.000719
• Log P: 2.067512
• 摩尔折射率: 73.7371 cm^3
• 极化性: 30.26266 Å^3
• 极化表面积: 55.84 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4