4-(hydroxymethyl)-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}azepan-4-ol

• ChemBase编号: 687036
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1CCC(O)(CO)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCCC(CC1)(O)CO)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-28-18-8-6-17(7-9-18)21-19(25-13-3-2-5-20(25)23-21)15-24-12-4-10-22(27,16-26)11-14-24/h2-3,5-9,13,26-27H,4,10-12,14-16H2,1H3
• InChIKey: AIZKIXAKQZOMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6200047
• LogD (pH = 7.4): 0.09521458
• Log P: 1.5654407
• 摩尔折射率: 110.1348 cm^3
• 极化性: 43.52542 Å^3
• 极化表面积: 70.23 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.13
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5