4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}-2H-chromen-2-one

• ChemBase编号: 184716
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N1CCC(CC1)C)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO4/c1-12-6-8-20(9-7-12)19(22)14(3)23-15-4-5-16-13(2)10-18(21)24-17(16)11-15/h4-5,10-12,14H,6-9H2,1-3H3
• InChIKey: ACYZUSXNAUBAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-{[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxy}chromen-2-one

登记号

• PubChem SID: 164240626
• PubChem CID: 3766169

理论计算性质

• Acid pKa: 17.29252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7496252
• LogD (pH = 7.4): 2.7496252
• Log P: 2.7496252
• 摩尔折射率: 91.1785 cm^3
• 极化性: 35.274487 Å^3
• 极化表面积: 55.84 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

• 分类: Rare Derivatives of Natural Compounds