5-[2-(benzyloxy)ethyl]-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 366605
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCOCc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCOCc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-19-9-5-8-18(14-19)22-23-20-10-11-25(15-21(20)24-22)12-13-27-16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: ZXWPWVSWTBETED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzyloxy)ethyl]-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[2-(benzyloxy)ethyl]-2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[2-(benzyloxy)ethyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.19251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6339301
• LogD (pH = 7.4): 3.000003
• Log P: 3.1534293
• 摩尔折射率: 117.5517 cm^3
• 极化性: 41.99238 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.81
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7