7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 5539
• 分子式: C12H12O4
• 平均质量: 220.22128
• 单一同位素质量: 220.07355886
• SMILES: c1(c(=O)oc2cc(ccc2c1C)O)CCO
• Canonical SMILES: OCCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
• InChIKey: VCGFYFKJZGIZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-(2-hydroxyethyl)-4-methylchromen-2-one
• 别名: 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN

登记号

• PubChem SID: 160968967; 99444379
• PubChem CID: 5288573

理论计算性质

JChem

• Acid pKa: 7.7741127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1803398
• LogD (pH = 7.4): 1.0307163
• Log P: 1.1826295
• 摩尔折射率: 58.6983 cm^3
• 极化性: 22.466597 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -2.53
• 溶解度: 6.52e-01 g/l

详细说明

DrugBank - DB07908

Drug information: experimental