N-(2-methylpropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 224002
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-10(2)9-22-18(23)8-17-12(4)16-7-15-11(3)14(6)25-19(15)13(5)20(16)26-21(17)24/h7,10H,8-9H2,1-6H3,(H,22,23)
• InChIKey: CFDRWMNVTPEFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164279912
• PubChem CID: 49652656

理论计算性质

• Acid pKa: 14.756411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6491957
• LogD (pH = 7.4): 3.6491957
• Log P: 3.6491957
• 摩尔折射率: 100.9904 cm^3
• 极化性: 39.46254 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 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