N-[2-(5-methoxy-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: 216768
• 分子式: C28H30N2O6
• 平均质量: 490.5476
• 单一同位素质量: 490.21038669
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc3OC(C)(C)CCc3c3c1c(C)cc(=O)o3)c[nH]2
• InChI: InChI=1S/C28H30N2O6/c1-16-11-25(32)35-27-19-7-9-28(2,3)36-22(19)13-23(26(16)27)34-15-24(31)29-10-8-17-14-30-21-6-5-18(33-4)12-20(17)21/h5-6,11-14,30H,7-10,15H2,1-4H3,(H,29,31)
• InChIKey: DROTTZLJTPTEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-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-methoxy-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: 164272678
• PubChem CID: 16406976

理论计算性质

• Acid pKa: 14.84383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7979624
• LogD (pH = 7.4): 3.7979624
• Log P: 3.7979624
• 摩尔折射率: 135.4454 cm^3
• 极化性: 53.17968 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 7
• 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