6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 632969
• 分子式: C14H14N4O4S
• 平均质量: 334.35036
• 单一同位素质量: 334.07357595
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N4O4S/c19-14-7-22-13-2-1-9(5-11(13)17-14)23(20,21)18-4-3-10-12(6-18)16-8-15-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)(H,17,19)
• InChIKey: NONKLFVJJVIVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.330322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2942573
• LogD (pH = 7.4): -0.7893529
• Log P: -0.77334
• 摩尔折射率: 83.1191 cm^3
• 极化性: 31.754103 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.6
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 1