N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 218420
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C27H28N2O5/c1-16(2)15-33-20-6-7-21-17(3)23(27(31)34-25(21)12-20)13-26(30)28-10-9-18-14-29-24-11-19(32-4)5-8-22(18)24/h5-8,11-12,14,29H,1,9-10,13,15H2,2-4H3,(H,28,30)
• InChIKey: DKASUJMVMGDQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164274330
• PubChem CID: 16408387

理论计算性质

• Acid pKa: 14.70269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.79053
• LogD (pH = 7.4): 3.79053
• Log P: 3.79053
• 摩尔折射率: 129.9982 cm^3
• 极化性: 51.225494 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 9
• 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