2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 219495
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H30N2O5/c1-16(2)15-34-25-9-8-21-17(3)23(28(32)35-27(21)18(25)4)13-26(31)29-11-10-19-14-30-24-12-20(33-5)6-7-22(19)24/h6-9,12,14,30H,1,10-11,13,15H2,2-5H3,(H,29,31)
• InChIKey: AFFFDFJRRIZSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164275405
• PubChem CID: 16409397

理论计算性质

• Acid pKa: 14.727705
• 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: 52.992912 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