1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-one

• ChemBase编号: 219299
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCC(=O)CC1
• Canonical SMILES: O=C(N1CCC(=O)CC1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H23NO5/c1-12-14(3)27-19-11-20-18(10-17(12)19)13(2)16(22(26)28-20)4-5-21(25)23-8-6-15(24)7-9-23/h10-11H,4-9H2,1-3H3
• InChIKey: USCRFZZAAWAKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidin-4-one
• IUPAC传统名: 1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidin-4-one

登记号

• PubChem SID: 164275209
• PubChem CID: 16409209

理论计算性质

• Acid pKa: 18.673994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.542678
• LogD (pH = 7.4): 2.5426793
• Log P: 2.5426793
• 摩尔折射率: 104.1781 cm^3
• 极化性: 40.73039 Å^3
• 极化表面积: 76.82 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: Derivatives & analogs of Natural Compounds