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

• ChemBase编号: 211309
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O4/c1-4-17-13-23(28)31-24-15(2)22(10-9-20(17)24)30-16(3)25(29)26-12-11-18-14-27-21-8-6-5-7-19(18)21/h5-10,13-14,16,27H,4,11-12H2,1-3H3,(H,26,29)
• InChIKey: KQMSFWXXUJOZNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267219
• PubChem CID: 4838076

理论计算性质

• Acid pKa: 14.926984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4584503
• LogD (pH = 7.4): 4.4584503
• Log P: 4.4584503
• 摩尔折射率: 119.6875 cm^3
• 极化性: 47.037327 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 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