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

• ChemBase编号: 216269
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1cscc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCc1cscc1
• InChI: InChI=1S/C23H23NO4S/c1-12-15(4)27-21-14(3)22-18(9-17(12)21)13(2)19(23(26)28-22)10-20(25)24-7-5-16-6-8-29-11-16/h6,8-9,11H,5,7,10H2,1-4H3,(H,24,25)
• InChIKey: QVDKMLSYSFVDFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272179
• PubChem CID: 8015965

理论计算性质

• Acid pKa: 14.710705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1984687
• LogD (pH = 7.4): 4.1984687
• Log P: 4.1984687
• 摩尔折射率: 113.7196 cm^3
• 极化性: 44.023647 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