2-(3-methoxyphenoxy)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 535323
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C(Oc1cc(OC)ccc1)C)C2
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-15(28-18-10-6-9-17(13-18)27-2)22(26)25-12-11-19-20(14-25)24-21(23-19)16-7-4-3-5-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: UBEDHKIBZDPUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(3-methoxyphenoxy)propanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.740039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5527883
• LogD (pH = 7.4): 2.7844694
• Log P: 2.7884936
• 摩尔折射率: 116.6228 cm^3
• 极化性: 41.71916 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5