5-[(6-methoxy-2H-chromen-3-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 692918
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-24-13-2-3-17-12(5-13)4-11(9-25-17)7-21-8-15-14(19-10-20-15)6-16(21)18(22)23/h2-5,10,16H,6-9H2,1H3,(H,19,20)(H,22,23)
• InChIKey: CDHCOQYVVAYDGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.6477 cm^3
• 极化性: 35.09866 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 0.8635716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.58521
• LogD (pH = 7.4): -1.5774738
• Log P: -1.4008023

Provided by Chembridge

• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.2