N-[2-(6-fluoro-1H-indol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 225576
• 分子式: C23H21FN2O4
• 平均质量: 408.4222432
• 单一同位素质量: 408.14853538
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCn1c2c(cc1)ccc(c2)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCn1ccc2c1cc(F)cc2
• InChI: InChI=1S/C23H21FN2O4/c1-13-17-5-6-20(27)14(2)22(17)30-23(29)18(13)12-21(28)25-8-10-26-9-7-15-3-4-16(24)11-19(15)26/h3-7,9,11,27H,8,10,12H2,1-2H3,(H,25,28)
• InChIKey: LNQJLWMRBSJHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-indol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(6-fluoroindol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164281486
• PubChem CID: 71753361

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4952464
• LogD (pH = 7.4): 3.43431
• Log P: 3.496082
• 摩尔折射率: 110.4837 cm^3
• 极化性: 42.936287 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds