3-{[(2,3-difluoro-6-methoxyphenyl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 760077
• 分子式: C14H19F2NO3S
• 平均质量: 319.3673664
• 单一同位素质量: 319.10537091
• SMILES: S1(=O)(=O)CC(N(Cc2c(c(ccc2OC)F)F)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H19F2NO3S/c1-3-17(10-6-7-21(18,19)9-10)8-11-13(20-2)5-4-12(15)14(11)16/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: DXPFANYRJUIQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9930334
• LogD (pH = 7.4): 1.1763486
• Log P: 1.1792668
• 摩尔折射率: 76.7963 cm^3
• 极化性: 30.158356 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.82
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5