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

• ChemBase编号: 219217
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H21NO5/c1-12-11-26-18-10-19-17(9-16(12)18)13(2)15(21(25)27-19)3-4-20(24)22-7-5-14(23)6-8-22/h9-11H,3-8H2,1-2H3
• InChIKey: NAWJCSMXSNDCCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275127
• PubChem CID: 16409131

理论计算性质

• Acid pKa: 18.673994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3431168
• LogD (pH = 7.4): 2.343118
• Log P: 2.343118
• 摩尔折射率: 99.0284 cm^3
• 极化性: 38.968845 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