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

• ChemBase编号: 712158
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-12(2)18-10-16(23-27-18)20(25)24-9-8-15-17(11-24)22-19(21-15)13-4-6-14(26-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: UKLKSLSHVVXOBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1330762
• LogD (pH = 7.4): 2.3898368
• Log P: 2.3944526
• 摩尔折射率: 112.0526 cm^3
• 极化性: 38.591305 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4