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

• ChemBase编号: 585881
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)N1CCOCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-14-4-2-3-13(11-14)17-19-15-5-6-22(12-16(15)20-17)18(23)21-7-9-25-10-8-21/h2-4,11H,5-10,12H2,1H3,(H,19,20)
• InChIKey: JFDYWBBQPYGWHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.678547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38215372
• LogD (pH = 7.4): 0.5945363
• Log P: 0.5981321
• 摩尔折射率: 103.7114 cm^3
• 极化性: 36.24326 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 2