N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide

• ChemBase编号: 223680
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(c(occc1=O)C)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1c(=O)ccoc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O4/c1-12-18(16(21)7-9-23-12)24-11-17(22)19-8-6-13-10-20-15-5-3-2-4-14(13)15/h2-5,7,9-10,20H,6,8,11H2,1H3,(H,19,22)
• InChIKey: MHLHRZSDMZWSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methyl-4-oxopyran-3-yl)oxy]acetamide

登记号

• PubChem SID: 164279590
• PubChem CID: 49652408

理论计算性质

• Acid pKa: 15.182281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6658684
• LogD (pH = 7.4): 1.6658684
• Log P: 1.6658684
• 摩尔折射率: 91.7308 cm^3
• 极化性: 35.395145 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