2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 211577
• 分子式: C22H19ClN2O4
• 平均质量: 410.85026
• 单一同位素质量: 410.10333478
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NCCc1c[nH]c2c1cccc2)Cl
• Canonical SMILES: O=C(COc1cc2oc(=O)cc(c2cc1Cl)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19ClN2O4/c1-13-8-22(27)29-19-10-20(17(23)9-16(13)19)28-12-21(26)24-7-6-14-11-25-18-5-3-2-4-15(14)18/h2-5,8-11,25H,6-7,12H2,1H3,(H,24,26)
• InChIKey: LGZRKMRBHSJIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164267487
• PubChem CID: 4838650

理论计算性质

• Acid pKa: 14.2835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5357406
• LogD (pH = 7.4): 3.5357406
• Log P: 3.5357406
• 摩尔折射率: 110.3562 cm^3
• 极化性: 43.46496 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