2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 391787
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c12c([nH]cn1)CCN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C16H16ClN3O3/c17-11-7-15-14(22-3-4-23-15)5-10(11)6-16(21)20-2-1-12-13(8-20)19-9-18-12/h5,7,9H,1-4,6,8H2,(H,18,19)
• InChIKey: UXBFLYOUHHPKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25593832
• LogD (pH = 7.4): 0.7705726
• Log P: 0.78724396
• 摩尔折射率: 85.0861 cm^3
• 极化性: 32.66545 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2