N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methoxyphenoxy)-2-methylpropanamide

• ChemBase编号: 404538
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Oc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1OC(C(=O)Nc1cnc2n1CCCC2)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2,24-14-9-5-4-8-13(14)23-3)17(22)20-16-12-19-15-10-6-7-11-21(15)16/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: PVVZLKVNWAIRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methoxyphenoxy)-2-methylpropanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(2-methoxyphenoxy)-2-methylpropanamide
• 别名: 2-(2-methoxyphenoxy)-2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.977312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8956711
• LogD (pH = 7.4): 2.5322435
• Log P: 2.560852
• 摩尔折射率: 91.5953 cm^3
• 极化性: 34.988167 Å^3
• 极化表面积: 65.38 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: 2.44
• LOG S: -3.69
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5