1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidin-4-one

• ChemBase编号: 218840
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C21H21NO5/c1-11-8-16-19(20-18(11)12(2)10-26-20)13(3)15(21(25)27-16)9-17(24)22-6-4-14(23)5-7-22/h8,10H,4-7,9H2,1-3H3
• InChIKey: MAIRZAFXWYPPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidin-4-one
• IUPAC传统名: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidin-4-one

登记号

• PubChem SID: 164274750
• PubChem CID: 16408786

理论计算性质

• Acid pKa: 14.630272
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4119706
• LogD (pH = 7.4): 2.4119706
• Log P: 2.4119706
• 摩尔折射率: 99.4686 cm^3
• 极化性: 38.89471 Å^3
• 极化表面积: 76.82 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