N,N-diethyl-2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetamide

• ChemBase编号: 218351
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N(CC)CC)ccc(c3)OC
• Canonical SMILES: CCN(C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC)CC
• InChI: InChI=1S/C20H21NO6/c1-4-21(5-2)18(23)11-26-13-9-15(22)19-17(10-13)27-16-7-6-12(25-3)8-14(16)20(19)24/h6-10,22H,4-5,11H2,1-3H3
• InChIKey: AILUKKSULMKYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetamide
• IUPAC传统名: N,N-diethyl-2-[(1-hydroxy-7-methoxy-9-oxoxanthen-3-yl)oxy]acetamide

登记号

• PubChem SID: 164274261
• PubChem CID: 6227286

理论计算性质

• Acid pKa: 9.515451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8226995
• LogD (pH = 7.4): 2.8194516
• Log P: 2.822741
• 摩尔折射率: 98.921 cm^3
• 极化性: 38.07388 Å^3
• 极化表面积: 85.3 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