5-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 794679
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H19N3O3/c1-13-2-4-14(5-3-13)25-11-18-15(7-9-24-18)19(23)22-8-6-16-17(10-22)21-12-20-16/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: BGPRWGSHTPKUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{2-[(4-methylphenoxy)methyl]-3-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2991933
• LogD (pH = 7.4): 1.8137088
• Log P: 1.8303713
• 摩尔折射率: 93.7804 cm^3
• 极化性: 35.11825 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: 1.78
• LOG S: -3.18
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4