4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-6,7-dimethyl-2H-chromen-2-one

• ChemBase编号: 226901
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(C2=Cc3c(c4c(cc3CCN2C)OCO4)OC)c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C24H23NO5/c1-13-7-18-17(11-22(26)30-20(18)8-14(13)2)19-10-16-15(5-6-25(19)3)9-21-24(23(16)27-4)29-12-28-21/h7-11H,5-6,12H2,1-4H3
• InChIKey: JKXQHHCCHREAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-6,7-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-6,7-dimethylchromen-2-one

登记号

• PubChem SID: 164282811
• PubChem CID: 71754048

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8101778
• LogD (pH = 7.4): 3.8656132
• Log P: 3.8663678
• 摩尔折射率: 115.4854 cm^3
• 极化性: 43.17269 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 2
• 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