2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 577192
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S1(=O)(=O)CC(CC(=O)NCc2c(Oc3c(F)cccc3)nccc2)CC1
• Canonical SMILES: O=C(CC1CCS(=O)(=O)C1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H19FN2O4S/c19-15-5-1-2-6-16(15)25-18-14(4-3-8-20-18)11-21-17(22)10-13-7-9-26(23,24)12-13/h1-6,8,13H,7,9-12H2,(H,21,22)
• InChIKey: JVLHECVCFCTCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,1-dioxidotetrahydro-3-thienyl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.101219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.05943
• LogD (pH = 7.4): 1.0594839
• Log P: 1.0594847
• 摩尔折射率: 94.5913 cm^3
• 极化性: 37.044704 Å^3
• 极化表面积: 85.36 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 6