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

• ChemBase编号: 197169
• 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(c(c(o1)C)C)c2)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)10-22-20(23)7-6-15-13(4)17-8-16-12(3)14(5)25-18(16)9-19(17)26-21(15)24/h8-9,11H,6-7,10H2,1-5H3,(H,22,23)
• InChIKey: XDAKGJNGUIQJQW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253079
• PubChem CID: 1750546

理论计算性质

• Acid pKa: 15.231636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.580341
• LogD (pH = 7.4): 3.580343
• Log P: 3.580343
• 摩尔折射率: 100.5502 cm^3
• 极化性: 39.53865 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5
• 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