N-[2-(1H-indol-3-yl)ethyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamide

• ChemBase编号: 212592
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCCc2c[nH]c3c2cccc3)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H26N2O4/c1-14-11-21(23-15(2)16(3)25(29)31-22(23)12-14)30-17(4)24(28)26-10-9-18-13-27-20-8-6-5-7-19(18)20/h5-8,11-13,17,27H,9-10H2,1-4H3,(H,26,28)
• InChIKey: ITWZFYPCOBNDKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268502
• PubChem CID: 4965305

理论计算性质

• Acid pKa: 15.029703
• 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: 47.03727 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