2-(4-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide

• ChemBase编号: 451917
• 分子式: C14H15ClN4O2
• 平均质量: 306.7475
• 单一同位素质量: 306.08835342
• SMILES: c12C(c3c(OCC(=O)N)ccc(c3)Cl)NCCc2[nH]cn1
• Canonical SMILES: NC(=O)COc1ccc(cc1C1NCCc2c1nc[nH]2)Cl
• InChI: InChI=1S/C14H15ClN4O2/c15-8-1-2-11(21-6-12(16)20)9(5-8)13-14-10(3-4-17-13)18-7-19-14/h1-2,5,7,13,17H,3-4,6H2,(H2,16,20)(H,18,19)
• InChIKey: KRHRBRYYPBRGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenoxy)acetamide
• 别名: 2-[4-chloro-2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.933876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9382327
• LogD (pH = 7.4): 0.15738966
• Log P: 0.2796282
• 摩尔折射率: 78.5688 cm^3
• 极化性: 30.4487 Å^3
• 极化表面积: 93.03 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: 4
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.76
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4