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

• ChemBase编号: 220642
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cc(OC)cc2)C
• InChI: InChI=1S/C25H26N2O5/c1-15-10-25(29)32-23-13-22(31-3)16(11-19(15)23)4-7-24(28)26-9-8-17-14-27-21-6-5-18(30-2)12-20(17)21/h5-6,10-14,27H,4,7-9H2,1-3H3,(H,26,28)
• InChIKey: ZXNPUUPTGKPRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276552
• PubChem CID: 42506652

理论计算性质

• Acid pKa: 15.341812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3783581
• LogD (pH = 7.4): 3.3783584
• Log P: 3.3783584
• 摩尔折射率: 121.8386 cm^3
• 极化性: 47.779144 Å^3
• 极化表面积: 89.65 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