5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 486816
• 分子式: C21H19ClN4O4
• 平均质量: 426.85296
• 单一同位素质量: 426.10948279
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H19ClN4O4/c1-28-15-5-6-19(17(22)10-15)29-13-16-11-18(25-30-16)21(27)23-8-7-14-12-26-9-3-2-4-20(26)24-14/h2-6,9-12H,7-8,13H2,1H3,(H,23,27)
• InChIKey: PTQUEGGFGMSCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8319793
• LogD (pH = 7.4): 2.5339448
• Log P: 2.5603957
• 摩尔折射率: 111.9926 cm^3
• 极化性: 41.98356 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.22
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7