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

• ChemBase编号: 212176
• 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)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H25NO4/c1-11(2)6-7-22-20(23)9-17-13(4)16-8-15-12(3)14(5)25-18(15)10-19(16)26-21(17)24/h8,10-11H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: IWMFQTANPLFNKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268086
• PubChem CID: 4964323

理论计算性质

• Acid pKa: 14.753101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5023892
• LogD (pH = 7.4): 3.5023892
• Log P: 3.5023892
• 摩尔折射率: 100.6272 cm^3
• 极化性: 39.53858 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