N-methyl-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

• ChemBase编号: 218439
• 分子式: C22H25NO9
• 平均质量: 447.4352
• 单一同位素质量: 447.15293139
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)N(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: OCC(C(C(C(CN(C(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1)C)O)O)O)O
• InChI: InChI=1S/C22H25NO9/c1-23(9-16(25)20(28)21(29)17(26)10-24)19(27)11-31-12-6-7-14-13-4-2-3-5-15(13)22(30)32-18(14)8-12/h2-8,16-17,20-21,24-26,28-29H,9-11H2,1H3
• InChIKey: UVCZLFMXOLRPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• IUPAC传统名: N-methyl-2-({6-oxobenzo[c]chromen-3-yl}oxy)-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

登记号

• PubChem SID: 164274349
• PubChem CID: 16408404

理论计算性质

• Acid pKa: 12.646823
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.3253928
• LogD (pH = 7.4): -1.3253952
• Log P: -1.3253927
• 摩尔折射率: 111.2448 cm^3
• 极化性: 44.746456 Å^3
• 极化表面积: 156.99 Å^2
• 可自由旋转的化学键: 9
• 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