3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

• ChemBase编号: 5720
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]ccc2c1)N1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)
• InChIKey: VMLSXFMXUNVCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide
• 别名: 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE

登记号

• PubChem SID: 99444563; 160969147
• PubChem CID: 5326870

理论计算性质

JChem

• Acid pKa: 11.282155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1961372
• LogD (pH = 7.4): 3.1960838
• Log P: 3.196138
• 摩尔折射率: 96.3975 cm^3
• 极化性: 36.253937 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -3.72
• 溶解度: 6.48e-02 g/l

详细说明

DrugBank - DB08092

Drug information: experimental