3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 578944
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: S1(=O)(=O)NC(C(=O)N2Cc3c([nH]cn3)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H16N4O3S/c20-15(19-6-5-11-13(8-19)17-9-16-11)12-7-10-3-1-2-4-14(10)23(21,22)18-12/h1-4,9,12,18H,5-8H2,(H,16,17)
• InChIKey: OOIFGGONQPDREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.029175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93945485
• LogD (pH = 7.4): -0.4257165
• Log P: -0.4081466
• 摩尔折射率: 84.2104 cm^3
• 极化性: 32.868843 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.01
• LOG S: -2.94
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1