5-[5-(methoxymethyl)furan-2-carbonyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 449292
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1oc(cc1)COC)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-24-12-14-7-8-17(25-14)19(23)22-10-9-15-16(11-22)21-18(20-15)13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,20,21)
• InChIKey: FKVVYKUTFYAKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(methoxymethyl)furan-2-carbonyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[5-(methoxymethyl)furan-2-carbonyl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[5-(methoxymethyl)-2-furoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3350853
• LogD (pH = 7.4): 1.5666739
• Log P: 1.5706961
• 摩尔折射率: 104.2096 cm^3
• 极化性: 35.870243 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.11
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4