2-(2-methoxyethoxy)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 607999
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-22-9-10-23-12-16(21)20-8-7-14-15(11-20)19-17(18-14)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,18,19)
• InChIKey: RMPPNZJZKSMLQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.740043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40369323
• LogD (pH = 7.4): 0.6353758
• Log P: 0.6394001
• 摩尔折射率: 97.2005 cm^3
• 极化性: 34.000618 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6