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

• ChemBase编号: 216394
• 分子式: C27H27FN2O5
• 平均质量: 478.5120832
• 单一同位素质量: 478.19040019
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)F
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C27H27FN2O5/c1-15-10-24(32)34-26-18-6-8-27(2,3)35-21(18)12-22(25(15)26)33-14-23(31)29-9-7-16-13-30-20-5-4-17(28)11-19(16)20/h4-5,10-13,30H,6-9,14H2,1-3H3,(H,29,31)
• InChIKey: TVHUTAKVAVNOBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272304
• PubChem CID: 16406748

理论计算性质

• Acid pKa: 14.379355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0983357
• LogD (pH = 7.4): 4.0983357
• Log P: 4.0983357
• 摩尔折射率: 129.1986 cm^3
• 极化性: 50.326763 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