2-(2-methoxyethoxy)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 637417
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-23-8-9-25-12-17(22)21-7-6-15-16(11-21)20-18(19-15)13-4-3-5-14(10-13)24-2/h3-5,10H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: DZZJOGSMVVYWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(2-methoxyethoxy)acetyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26538387
• LogD (pH = 7.4): 0.47812533
• Log P: 0.48172888
• 摩尔折射率: 103.6637 cm^3
• 极化性: 36.53051 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7