6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 207974
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c12c(c(c(cc2oc(=O)cc1C)C)CN1CCCCCC1)O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2O)CN1CCCCCC1)C
• InChI: InChI=1S/C18H23NO3/c1-12-9-15-17(13(2)10-16(20)22-15)18(21)14(12)11-19-7-5-3-4-6-8-19/h9-10,21H,3-8,11H2,1-2H3
• InChIKey: INTYNEDVVJDNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 6-(azepan-1-ylmethyl)-5-hydroxy-4,7-dimethylchromen-2-one

登记号

• PubChem SID: 164263884
• PubChem CID: 5577624

理论计算性质

• Acid pKa: 6.1929197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3983295
• LogD (pH = 7.4): 2.1295388
• Log P: 2.147873
• 摩尔折射率: 88.1384 cm^3
• 极化性: 33.591988 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 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