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

• ChemBase编号: 383816
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: N1(C(=O)CN2c3c(OCC2=O)ccc(c3)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CN1C(=O)COc2c1cc(C)cc2
• InChI: InChI=1S/C18H18N4O5/c1-10-2-3-15-13(4-10)22(17(24)8-27-15)7-16(23)21-6-12-11(19-9-20-12)5-14(21)18(25)26/h2-4,9,14H,5-8H2,1H3,(H,19,20)(H,25,26)
• InChIKey: HJBSEXBXDXDWIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.186289
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0236878
• LogD (pH = 7.4): -3.2455056
• Log P: -1.9483978
• 摩尔折射率: 92.855 cm^3
• 极化性: 35.501022 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 3