N-pentyl-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 197699
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H27NO4/c1-5-6-7-10-23-21(24)9-8-16-14(3)18-11-17-13(2)15(4)26-19(17)12-20(18)27-22(16)25/h11-12H,5-10H2,1-4H3,(H,23,24)
• InChIKey: WGQKDSSLOYUTDX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253609
• PubChem CID: 1751713

理论计算性质

• Acid pKa: 15.302355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1045065
• LogD (pH = 7.4): 4.1045074
• Log P: 4.1045074
• 摩尔折射率: 105.2806 cm^3
• 极化性: 41.381153 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