N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide

• ChemBase编号: 211580
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N2O4/c1-14-15(2)25(29)31-23-16(3)22(10-9-19(14)23)30-17(4)24(28)26-12-11-18-13-27-21-8-6-5-7-20(18)21/h5-10,13,17,27H,11-12H2,1-4H3,(H,26,28)
• InChIKey: VZQADOPNUNMJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamide

登记号

• PubChem SID: 164267490
• PubChem CID: 4838653

理论计算性质

• Acid pKa: 14.926295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.409432
• LogD (pH = 7.4): 4.409432
• Log P: 4.409432
• 摩尔折射率: 119.4436 cm^3
• 极化性: 47.0372 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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