4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase编号: 204766
• 分子式: C23H23NO5
• 平均质量: 393.43242
• 单一同位素质量: 393.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C23H23NO5/c25-20-13-19-17(15-24-8-6-23(7-9-24)27-10-11-28-23)12-22(26)29-21(19)14-18(20)16-4-2-1-3-5-16/h1-5,12-14,25H,6-11,15H2
• InChIKey: ZJWRABQCKBPSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 4-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-6-hydroxy-7-phenylchromen-2-one

登记号

• PubChem SID: 164260676
• PubChem CID: 1770300

理论计算性质

• Acid pKa: 9.090298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4193091
• LogD (pH = 7.4): 3.088484
• Log P: 3.3331428
• 摩尔折射率: 108.347 cm^3
• 极化性: 43.431652 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3
• 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