4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 392793
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: S1(=O)(=O)N(Cc2nc3n(c2)cccc3C)CCOC1
• Canonical SMILES: Cc1cccn2c1nc(c2)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H15N3O3S/c1-10-3-2-4-14-7-11(13-12(10)14)8-15-5-6-18-9-19(15,16)17/h2-4,7H,5-6,8-9H2,1H3
• InChIKey: LLJCCIYTRLSJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 2-[(3,3-dioxido-1,3,4-oxathiazinan-4-yl)methyl]-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 19.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7808528
• LogD (pH = 7.4): -0.115191594
• Log P: -0.0918476
• 摩尔折射率: 71.3125 cm^3
• 极化性: 27.75199 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.89
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2