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

• ChemBase编号: 520319
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-16(21)13-6-11-12(18-9-17-11)8-19(13)7-10-1-2-14-15(5-10)23-4-3-22-14/h1-2,5,9,13H,3-4,6-8H2,(H,17,18)(H,20,21)
• InChIKey: NOJSWAUUJDKBSQ-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-6-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8465848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6168668
• LogD (pH = 7.4): -2.07758
• Log P: -1.5794978
• 摩尔折射率: 81.7307 cm^3
• 极化性: 31.606173 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: 0.33
• LOG S: -3.85
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 3