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

• ChemBase编号: 497560
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1oc(cc1)COC)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C20H21N3O4/c1-25-12-15-6-7-18(27-15)20(24)23-9-8-16-17(11-23)22-19(21-16)13-4-3-5-14(10-13)26-2/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: KBCMVIUMKNJKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1967701
• LogD (pH = 7.4): 1.4094232
• Log P: 1.4130249
• 摩尔折射率: 110.6728 cm^3
• 极化性: 38.40135 Å^3
• 极化表面积: 80.59 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 5