6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one hydrochloride

• ChemBase编号: 190587
• 分子式: C16H17ClN2O4
• 平均质量: 336.77018
• 单一同位素质量: 336.08768471
• SMILES: c1(c(=O)c2c(c(c(c(c2)CN(C)C)O)C)oc1)c1nocc1.Cl
• Canonical SMILES: CN(Cc1cc2c(c(c1O)C)occ(c2=O)c1nocc1)C.Cl
• InChI: InChI=1S/C16H16N2O4.ClH/c1-9-14(19)10(7-18(2)3)6-11-15(20)12(8-21-16(9)11)13-4-5-22-17-13;/h4-6,8,19H,7H2,1-3H3;1H
• InChIKey: LCQJHIXICWBMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one hydrochloride
• IUPAC传统名: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(1,2-oxazol-3-yl)chromen-4-one hydrochloride

登记号

• PubChem SID: 164246497
• PubChem CID: 44667761

理论计算性质

• Acid pKa: 5.725827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49580505
• LogD (pH = 7.4): 0.87451965
• Log P: 0.882937
• 摩尔折射率: 82.375 cm^3
• 极化性: 30.701221 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds