4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methyl-2H-chromen-2-one

• ChemBase编号: 223919
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1cc(C)cc2)C
• InChI: InChI=1S/C14H17NO3/c1-10-3-4-13-12(7-10)11(8-14(17)18-13)9-15(2)5-6-16/h3-4,7-8,16H,5-6,9H2,1-2H3
• InChIKey: YPBZIONGHCINLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{[(2-hydroxyethyl)(methyl)amino]methyl}-6-methylchromen-2-one

登记号

• PubChem SID: 164279829
• PubChem CID: 7198687

理论计算性质

• Acid pKa: 15.59318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96844864
• LogD (pH = 7.4): 0.7681513
• Log P: 1.334049
• 摩尔折射率: 70.6656 cm^3
• 极化性: 26.971642 Å^3
• 极化表面积: 49.77 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