N-[2-(thiophen-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 216627
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1cscc1
• InChI: InChI=1S/C23H25NO4S/c1-14-17-10-16-4-7-23(2,3)28-19(16)12-20(17)27-22(26)18(14)11-21(25)24-8-5-15-6-9-29-13-15/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H,24,25)
• InChIKey: LYLDUPKTVCMENT-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,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(thiophen-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164272537
• PubChem CID: 8016232

理论计算性质

• Acid pKa: 14.6954365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.836879
• LogD (pH = 7.4): 3.836879
• Log P: 3.836879
• 摩尔折射率: 113.0772 cm^3
• 极化性: 43.445366 Å^3
• 极化表面积: 64.63 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