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

• ChemBase编号: 216146
• 分子式: C27H25FN2O4
• 平均质量: 460.4968032
• 单一同位素质量: 460.17983551
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)F
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C27H25FN2O4/c1-14-16(3)33-24-12-25-21(11-20(14)24)15(2)19(27(32)34-25)5-7-26(31)29-9-8-17-13-30-23-6-4-18(28)10-22(17)23/h4,6,10-13,30H,5,7-9H2,1-3H3,(H,29,31)
• InChIKey: FNUAHFNDRDUAFJ-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-trimethyl-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-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164272056
• PubChem CID: 16406594

理论计算性质

• Acid pKa: 14.748545
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5906377
• LogD (pH = 7.4): 4.590638
• Log P: 4.590638
• 摩尔折射率: 127.4765 cm^3
• 极化性: 50.299778 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds