5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 510664
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: C1(c2c([nH]cn2)CCN1Cc1cc2c(OCCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)15-14-11(17-9-18-14)3-4-19(15)8-10-1-2-12-13(7-10)23-6-5-22-12/h1-2,7,9,15H,3-6,8H2,(H,17,18)(H,20,21)
• InChIKey: LOOJVOSGEUMOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.54005086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0792298
• LogD (pH = 7.4): -1.380249
• Log P: -0.98803294
• 摩尔折射率: 81.8809 cm^3
• 极化性: 31.531157 Å^3
• 极化表面积: 87.68 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: 0.01
• LOG S: -3.58
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 3