5-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 441514
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1C(=O)COc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C18H18N4O5/c23-14(22-7-5-11-16(20-10-19-11)17(22)18(25)26)6-8-21-12-3-1-2-4-13(12)27-9-15(21)24/h1-4,10,17H,5-9H2,(H,19,20)(H,25,26)
• InChIKey: KZFHAGNUGIPXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.884531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.007681
• LogD (pH = 7.4): -3.2556765
• Log P: -1.8721261
• 摩尔折射率: 92.6634 cm^3
• 极化性: 35.57331 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.97
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 4