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

• ChemBase编号: 216455
• 分子式: C24H27NO5S
• 平均质量: 441.53988
• 单一同位素质量: 441.16099397
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2cscc2)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCCc1cscc1
• InChI: InChI=1S/C24H27NO5S/c1-14-15(2)23(27)29-22-17-5-8-24(3,4)30-18(17)11-19(21(14)22)28-12-20(26)25-9-6-16-7-10-31-13-16/h7,10-11,13H,5-6,8-9,12H2,1-4H3,(H,25,26)
• InChIKey: AULILOWMILNUBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272365
• PubChem CID: 16406785

理论计算性质

• Acid pKa: 14.783243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.032864
• LogD (pH = 7.4): 4.032864
• Log P: 4.032864
• 摩尔折射率: 119.3586 cm^3
• 极化性: 45.981186 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