8-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one

• ChemBase编号: 196762
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: c12c(c(ccc1c(cc(=O)o2)c1ccc(cc1)OC)O)CN(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C19H19NO4/c1-20(2)11-16-17(21)9-8-14-15(10-18(22)24-19(14)16)12-4-6-13(23-3)7-5-12/h4-10,21H,11H2,1-3H3
• InChIKey: SYQNMKJNHOOKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-2H-chromen-2-one
• IUPAC传统名: 8-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)chromen-2-one

登记号

• PubChem SID: 164252672
• PubChem CID: 5417105

理论计算性质

• Acid pKa: 6.5408044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39205518
• LogD (pH = 7.4): 1.3748206
• Log P: 1.3721721
• 摩尔折射率: 102.0881 cm^3
• 极化性: 35.44815 Å^3
• 极化表面积: 59.0 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