3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

• ChemBase编号: 5719
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)N1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2
• InChI: InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
• InChIKey: HIUFYIOMUILESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide
• 别名: 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

登记号

• PubChem SID: 160969146; 99444562
• PubChem CID: 5326868

理论计算性质

JChem

• Acid pKa: 11.251605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.181641
• LogD (pH = 7.4): 4.507568
• Log P: 4.514828
• 摩尔折射率: 128.5788 cm^3
• 极化性: 48.475094 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.34
• LOG S: -4.94
• 溶解度: 5.06e-03 g/l

详细说明

DrugBank - DB08091

Drug information: experimental