N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanamide

• ChemBase编号: 220671
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1cc3c(C)cc(=O)oc3cc1OCC(=C)C)c[nH]2
• InChI: InChI=1S/C28H30N2O5/c1-17(2)16-34-25-14-26-22(18(3)11-28(32)35-26)12-19(25)5-8-27(31)29-10-9-20-15-30-24-7-6-21(33-4)13-23(20)24/h6-7,11-15,30H,1,5,8-10,16H2,2-4H3,(H,29,31)
• InChIKey: FOASLRBBVCERHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-6-yl}propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-6-yl}propanamide

登记号

• PubChem SID: 164276581
• PubChem CID: 42506688

理论计算性质

• Acid pKa: 15.432403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.352969
• LogD (pH = 7.4): 4.3529696
• Log P: 4.3529696
• 摩尔折射率: 135.2833 cm^3
• 极化性: 53.06681 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