3-benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 122441
• 分子式: C17H13ClO3
• 平均质量: 300.73632
• 单一同位素质量: 300.05532196
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(O)c(cc2c(c1Cc1ccccc1)C)Cl
• InChI: InChI=1S/C17H13ClO3/c1-10-12-8-14(18)15(19)9-16(12)21-17(20)13(10)7-11-5-3-2-4-6-11/h2-6,8-9,19H,7H2,1H3
• InChIKey: YWGUEDFCMFTOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
• 别名: 3-benzyl-6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

登记号

• PubChem SID: 162216794
• PubChem CID: 6229232

理论计算性质

• Acid pKa: 6.2175217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2816353
• LogD (pH = 7.4): 3.193913
• Log P: 4.3571568
• 摩尔折射率: 81.6694 cm^3
• 极化性: 31.45978 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true