7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methyl-2H-chromen-2-one

• ChemBase编号: 224061
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: c12c(c(cc(=O)o1)CN(CCO)C)ccc(c2C)O
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1ccc(c2C)O)C
• InChI: InChI=1S/C14H17NO4/c1-9-12(17)4-3-11-10(8-15(2)5-6-16)7-13(18)19-14(9)11/h3-4,7,16-17H,5-6,8H2,1-2H3
• InChIKey: ZJQLECZUFUUPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methylchromen-2-one

登记号

• PubChem SID: 164279971
• PubChem CID: 7205088

理论计算性质

• Acid pKa: 8.395904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2794544
• LogD (pH = 7.4): 0.38250837
• Log P: 0.57197624
• 摩尔折射率: 72.6465 cm^3
• 极化性: 27.592785 Å^3
• 极化表面积: 70.0 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