1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidin-4-one

• ChemBase编号: 218052
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCC(=O)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C22H25NO5/c1-14(2)13-27-17-4-5-18-15(3)19(22(26)28-20(18)12-17)6-7-21(25)23-10-8-16(24)9-11-23/h4-5,12H,1,6-11,13H2,2-3H3
• InChIKey: BKSSIEQBOUOHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidin-4-one
• IUPAC传统名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)piperidin-4-one

登记号

• PubChem SID: 164273962
• PubChem CID: 16408034

理论计算性质

• Acid pKa: 18.673994
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4875119
• LogD (pH = 7.4): 2.4875128
• Log P: 2.487513
• 摩尔折射率: 105.054 cm^3
• 极化性: 40.63676 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 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