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

• ChemBase编号: 212009
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-11-22(26)29-21-12-17(7-8-18(14)21)28-15(2)23(27)24-10-9-16-13-25-20-6-4-3-5-19(16)20/h3-8,11-13,15,25H,9-10H2,1-2H3,(H,24,27)
• InChIKey: HRPMSPCQWOHEHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267919
• PubChem CID: 4839591

理论计算性质

• Acid pKa: 14.921963
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5004604
• LogD (pH = 7.4): 3.5004601
• Log P: 3.5004604
• 摩尔折射率: 110.0453 cm^3
• 极化性: 43.426212 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