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

• ChemBase编号: 854461
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCCO1
• InChI: InChI=1S/C18H22N4O3/c1-24-13-4-2-12(3-5-13)17-20-14-6-8-22(11-15(14)21-17)18(23)16-10-19-7-9-25-16/h2-5,16,19H,6-11H2,1H3,(H,20,21)
• InChIKey: PSMLVWHZJCAJJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.250068
• LogD (pH = 7.4): -0.29682037
• Log P: 0.20473233
• 摩尔折射率: 103.1209 cm^3
• 极化性: 36.624893 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 0.41
• LOG S: -2.05
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3