1-{2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one

• ChemBase编号: 224611
• 分子式: C19H16N2O7
• 平均质量: 384.33954
• 单一同位素质量: 384.09575086
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N1C(=O)NCC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)OCC(=O)N1CCNC1=O
• InChI: InChI=1S/C19H16N2O7/c1-26-10-2-3-14-12(6-10)18(24)17-13(22)7-11(8-15(17)28-14)27-9-16(23)21-5-4-20-19(21)25/h2-3,6-8,22H,4-5,9H2,1H3,(H,20,25)
• InChIKey: WNGZBYMBFQUCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[(1-hydroxy-7-methoxy-9-oxoxanthen-3-yl)oxy]acetyl}imidazolidin-2-one

登记号

• PubChem SID: 164280521
• PubChem CID: 52905134

理论计算性质

• Acid pKa: 9.514892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5926214
• LogD (pH = 7.4): 1.5893694
• Log P: 1.592663
• 摩尔折射率: 95.6974 cm^3
• 极化性: 36.806183 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 4
• 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