N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 639507
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H24N4O3/c29-24(25-11-10-19-15-28-12-4-3-7-23(28)26-19)22-14-21(31-27-22)16-30-20-9-8-17-5-1-2-6-18(17)13-20/h3-4,7-9,12-15H,1-2,5-6,10-11,16H2,(H,25,29)
• InChIKey: HKTJZFRRCRATFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.83786
• LogD (pH = 7.4): 3.5398257
• Log P: 3.5662766
• 摩尔折射率: 118.2068 cm^3
• 极化性: 43.987015 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.98
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7