3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220565
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)OCC(=C)C)c[nH]2
• InChI: InChI=1S/C29H32N2O5/c1-17(2)16-35-26-10-7-22-18(3)23(29(33)36-28(22)19(26)4)8-11-27(32)30-13-12-20-15-31-25-9-6-21(34-5)14-24(20)25/h6-7,9-10,14-15,31H,1,8,11-13,16H2,2-5H3,(H,30,32)
• InChIKey: PERXRDOVMBOTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276475
• PubChem CID: 42506561

理论计算性质

• Acid pKa: 15.345235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7485194
• LogD (pH = 7.4): 4.74852
• Log P: 4.74852
• 摩尔折射率: 139.6404 cm^3
• 极化性: 54.83668 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 10
• 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