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

• ChemBase编号: 216599
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCc1c[nH]c3c1cc(OC)cc3)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C29H32N2O6/c1-5-17-12-26(33)36-28-20-8-10-29(2,3)37-23(20)14-24(27(17)28)35-16-25(32)30-11-9-18-15-31-22-7-6-19(34-4)13-21(18)22/h6-7,12-15,31H,5,8-11,16H2,1-4H3,(H,30,32)
• InChIKey: MGNYBVQZXLVDQC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272509
• PubChem CID: 16406875

理论计算性质

• Acid pKa: 14.881335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.242531
• LogD (pH = 7.4): 4.242531
• Log P: 4.242531
• 摩尔折射率: 140.0464 cm^3
• 极化性: 55.020386 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds