N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 216641
• 分子式: C28H27FN2O4
• 平均质量: 474.5233832
• 单一同位素质量: 474.19548557
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1c3c([nH]c1)ccc(c3)F)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C28H27FN2O4/c1-14-17(4)34-26-16(3)27-22(12-21(14)26)15(2)20(28(33)35-27)6-8-25(32)30-10-9-18-13-31-24-7-5-19(29)11-23(18)24/h5,7,11-13,31H,6,8-10H2,1-4H3,(H,30,32)
• InChIKey: DJABJAKPIXOJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164272551
• PubChem CID: 16406901

理论计算性质

• Acid pKa: 14.819945
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1040587
• LogD (pH = 7.4): 5.1040597
• Log P: 5.1040597
• 摩尔折射率: 132.5177 cm^3
• 极化性: 52.065998 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds