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

• ChemBase编号: 217641
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)c(OCC(=C)C)cc(c3)C)c[nH]2
• InChI: InChI=1S/C28H30N2O5/c1-16(2)15-34-24-10-17(3)11-25-27(24)18(4)21(28(32)35-25)13-26(31)29-9-8-19-14-30-23-7-6-20(33-5)12-22(19)23/h6-7,10-12,14,30H,1,8-9,13,15H2,2-5H3,(H,29,31)
• InChIKey: HPGQCGSMPBVTEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273551
• PubChem CID: 16407639

理论计算性质

• Acid pKa: 14.687389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3039513
• LogD (pH = 7.4): 4.3039513
• Log P: 4.3039513
• 摩尔折射率: 135.0394 cm^3
• 极化性: 52.993343 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