3-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 332582
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)CCOC)C2
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O3/c1-22-10-8-16(21)20-9-7-14-15(11-20)19-17(18-14)12-3-5-13(23-2)6-4-12/h3-6H,7-11H2,1-2H3,(H,18,19)
• InChIKey: APYSQBWHLCGPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-(3-methoxypropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50422746
• LogD (pH = 7.4): 0.7610987
• Log P: 0.76571715
• 摩尔折射率: 97.3196 cm^3
• 极化性: 33.982143 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5