N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzamide

• ChemBase编号: 220054
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c3c([nH]c2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C29H26N2O6/c1-17-28(27(32)24-11-9-22(35-3)15-26(24)36-17)37-20-6-4-18(5-7-20)29(33)30-13-12-19-16-31-25-14-21(34-2)8-10-23(19)25/h4-11,14-16,31H,12-13H2,1-3H3,(H,30,33)
• InChIKey: XMRLNKQVYDBZTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275964
• PubChem CID: 17571911

理论计算性质

• Acid pKa: 14.872142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2994514
• LogD (pH = 7.4): 4.2994514
• Log P: 4.2994514
• 摩尔折射率: 140.6901 cm^3
• 极化性: 54.0548 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 8
• 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