5-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 667602
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)c2c(oc1C)CCCC2=O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C17H17N3O5/c1-8-14(15-12(21)3-2-4-13(15)25-8)16(22)20-6-10-9(18-7-19-10)5-11(20)17(23)24/h7,11H,2-6H2,1H3,(H,18,19)(H,23,24)
• InChIKey: IWUOUYRXKNALSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5986085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5711074
• LogD (pH = 7.4): -2.7968218
• Log P: -1.4922193
• 摩尔折射率: 87.0657 cm^3
• 极化性: 32.217484 Å^3
• 极化表面积: 116.5 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: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.59
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 2