3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-pentylpropanamide

• ChemBase编号: 197153
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H25NO4/c1-4-5-6-9-22-20(23)8-7-15-14(3)17-10-16-13(2)12-25-18(16)11-19(17)26-21(15)24/h10-12H,4-9H2,1-3H3,(H,22,23)
• InChIKey: XRGBGFGTSNVOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-pentylpropanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-pentylpropanamide

登记号

• PubChem SID: 164253063
• PubChem CID: 1750519

理论计算性质

• Acid pKa: 15.291068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9049451
• LogD (pH = 7.4): 3.904946
• Log P: 3.904946
• 摩尔折射率: 100.1309 cm^3
• 极化性: 39.617363 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 7
• 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