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

• ChemBase编号: 385371
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(OC)ccc2)onc(c1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-11-8-16(25-21-11)18(23)22-7-6-14-15(10-22)20-17(19-14)12-4-3-5-13(9-12)24-2/h3-5,8-9H,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: YZKZXAPIOYFUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-methyl-1,2-oxazole
• IUPAC传统名: 5-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-methyl-1,2-oxazole
• 别名: 2-(3-methoxyphenyl)-5-[(3-methylisoxazol-5-yl)carbonyl]-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): 0.7566612
• LogD (pH = 7.4): 0.9693154
• Log P: 0.9729171
• 摩尔折射率: 102.7483 cm^3
• 极化性: 34.919415 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.2
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3