4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 343589
• 分子式: C13H14FN3O3S
• 平均质量: 311.3319632
• 单一同位素质量: 311.07399054
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H14FN3O3S/c1-9-3-2-4-10-15-11(12(14)17(9)10)13(18)16-5-7-21(19,20)8-6-16/h2-4H,5-8H2,1H3
• InChIKey: ZWOSKOGFNFLSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-3-fluoro-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.665304
• LogD (pH = 7.4): -0.6652246
• Log P: -0.6652236
• 摩尔折射率: 75.3586 cm^3
• 极化性: 28.546589 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.06
• LOG S: -1.88
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 1