3-(3-hydroxy-3-methylbutyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)benzamide

• ChemBase编号: 429293
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n12c(nc(c1)CCNC(=O)c1cc(CCC(O)(C)C)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-21(2,26)11-9-16-6-5-7-17(14-16)20(25)22-12-10-18-15-24-13-4-3-8-19(24)23-18/h3-8,13-15,26H,9-12H2,1-2H3,(H,22,25)
• InChIKey: ALVUYCTZHICMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.885494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8114387
• LogD (pH = 7.4): 2.513411
• Log P: 2.5398552
• 摩尔折射率: 103.9302 cm^3
• 极化性: 39.141617 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.78
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7