N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211547
• 分子式: C26H27NO5
• 平均质量: 433.49628
• 单一同位素质量: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1ccc(cc1)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)22(26(29)32-25)13-23(28)27-11-10-18-6-8-19(30-5)9-7-18/h6-9,12H,10-11,13H2,1-5H3,(H,27,28)
• InChIKey: KOTIDKOUNQJTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267457
• PubChem CID: 2982565

理论计算性质

• Acid pKa: 14.724487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2603555
• LogD (pH = 7.4): 4.2603555
• Log P: 4.2603555
• 摩尔折射率: 123.077 cm^3
• 极化性: 47.891285 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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