N-[2-(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: 213901
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O5/c1-16-12-24(31)33-26-19-8-10-27(2,3)34-21(19)13-22(25(16)26)32-15-23(30)28-11-9-17-14-29-20-7-5-4-6-18(17)20/h4-7,12-14,29H,8-11,15H2,1-3H3,(H,28,30)
• InChIKey: BODAZNNEPZXYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(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-(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: 164269811
• PubChem CID: 4869119

理论计算性质

• Acid pKa: 14.9328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9556336
• LogD (pH = 7.4): 3.9556336
• Log P: 3.9556336
• 摩尔折射率: 128.9822 cm^3
• 极化性: 50.661484 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