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

• ChemBase编号: 190311
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)c2c(c(c(c(c2)CCC)O)CN(C)C)oc1)c1nocc1
• Canonical SMILES: CCCc1cc2c(c(c1O)CN(C)C)occ(c2=O)c1nocc1
• InChI: InChI=1S/C18H20N2O4/c1-4-5-11-8-12-17(22)14(15-6-7-24-19-15)10-23-18(12)13(16(11)21)9-20(2)3/h6-8,10,21H,4-5,9H2,1-3H3
• InChIKey: JKUCAQAXBWPUGV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246221
• PubChem CID: 905060

理论计算性质

• Acid pKa: 5.532906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5737003
• LogD (pH = 7.4): 1.7506037
• Log P: 1.8167905
• 摩尔折射率: 91.577 cm^3
• 极化性: 34.370243 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds