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

• ChemBase编号: 219718
• 分子式: C26H28FNO5
• 平均质量: 453.5026232
• 单一同位素质量: 453.19515122
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1cc(F)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1cccc(c1)F)c(=O)o2
• InChI: InChI=1S/C26H28FNO5/c1-15-19(13-22(29)28-11-9-16-6-5-7-17(27)12-16)25(30)32-24-18-8-10-26(2,3)33-20(18)14-21(31-4)23(15)24/h5-7,12,14H,8-11,13H2,1-4H3,(H,28,29)
• InChIKey: VSFDKVDJGKKBSV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275628
• PubChem CID: 16409611

理论计算性质

• Acid pKa: 14.35946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0414677
• LogD (pH = 7.4): 4.0414677
• Log P: 4.0414677
• 摩尔折射率: 122.651 cm^3
• 极化性: 46.987965 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