N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxo-4H-pyran-3-yl]oxy}acetamide

• ChemBase编号: 225590
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: c1(c(=O)cc(oc1)CN1CCOCC1)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1coc(cc1=O)CN1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O5/c26-20-11-17(13-25-7-9-28-10-8-25)29-14-21(20)30-15-22(27)23-6-5-16-12-24-19-4-2-1-3-18(16)19/h1-4,11-12,14,24H,5-10,13,15H2,(H,23,27)
• InChIKey: FFPAZDUAKJJOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxo-4H-pyran-3-yl]oxy}acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-{[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxy}acetamide

登记号

• PubChem SID: 164281500
• PubChem CID: 71753375

理论计算性质

• Acid pKa: 15.031606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0028168
• LogD (pH = 7.4): 1.1076894
• Log P: 1.1092045
• 摩尔折射率: 114.0758 cm^3
• 极化性: 44.25614 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 8
• 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