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

• ChemBase编号: 723953
• 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)noc(c1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1noc(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-11-8-15(21-25-11)18(23)22-7-6-14-16(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: LKXOIKFOFATMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2907003
• LogD (pH = 7.4): 1.5033557
• Log P: 1.5069574
• 摩尔折射率: 103.057 cm^3
• 极化性: 34.92198 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: 0.47
• LOG S: -2.06
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3