N-[2-(thiophen-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 216560
• 分子式: C23H25NO5S
• 平均质量: 427.5133
• 单一同位素质量: 427.14534391
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1cscc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCc1cscc1
• InChI: InChI=1S/C23H25NO5S/c1-14-10-20(26)28-22-16-4-7-23(2,3)29-17(16)11-18(21(14)22)27-12-19(25)24-8-5-15-6-9-30-13-15/h6,9-11,13H,4-5,7-8,12H2,1-3H3,(H,24,25)
• InChIKey: MQOWHBXAEQGJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(thiophen-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(thiophen-3-yl)ethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164272470
• PubChem CID: 16406850

理论计算性质

• Acid pKa: 14.734962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6373136
• LogD (pH = 7.4): 3.6373136
• Log P: 3.6373136
• 摩尔折射率: 115.0015 cm^3
• 极化性: 44.145874 Å^3
• 极化表面积: 73.86 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