N-[2-(2-methoxyphenoxy)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218685
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCOc1c(OC)cccc1)C)c(co3)C)C
• Canonical SMILES: COc1ccccc1OCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H25NO6/c1-14-11-20-23(24-22(14)15(2)13-31-24)16(3)17(25(28)32-20)12-21(27)26-9-10-30-19-8-6-5-7-18(19)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)
• InChIKey: VFGONRUOSHUIGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenoxy)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(2-methoxyphenoxy)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274595
• PubChem CID: 16408637

理论计算性质

• Acid pKa: 14.59357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6917095
• LogD (pH = 7.4): 3.6917095
• Log P: 3.6917095
• 摩尔折射率: 119.1119 cm^3
• 极化性: 46.810783 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 7
• 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