5,7-dihydroxy-4-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2H-chromen-2-one

• ChemBase编号: 218789
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C18H21NO5/c1-10-3-5-19(6-4-10)16(22)9-13-11(2)17-14(21)7-12(20)8-15(17)24-18(13)23/h7-8,10,20-21H,3-6,9H2,1-2H3
• InChIKey: CMNMRWXYPYOTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-4-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2H-chromen-2-one
• IUPAC传统名: 5,7-dihydroxy-4-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]chromen-2-one

登记号

• PubChem SID: 164274699
• PubChem CID: 16408736

理论计算性质

• Acid pKa: 7.3986764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7678801
• LogD (pH = 7.4): 1.4651489
• Log P: 1.7732958
• 摩尔折射率: 88.7221 cm^3
• 极化性: 33.99904 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 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