N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 216299
• 分子式: C28H29FN2O5
• 平均质量: 492.5386632
• 单一同位素质量: 492.20605026
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2c3c([nH]c2)ccc(c3)F)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C28H29FN2O5/c1-15-16(2)27(33)35-26-19-7-9-28(3,4)36-22(19)12-23(25(15)26)34-14-24(32)30-10-8-17-13-31-21-6-5-18(29)11-20(17)21/h5-6,11-13,31H,7-10,14H2,1-4H3,(H,30,32)
• InChIKey: SOPBLBDASAJOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164272209
• PubChem CID: 16406691

理论计算性质

• Acid pKa: 14.423537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.493886
• LogD (pH = 7.4): 4.493886
• Log P: 4.493886
• 摩尔折射率: 133.5557 cm^3
• 极化性: 52.164783 Å^3
• 极化表面积: 89.65 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