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

• ChemBase编号: 227204
• 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)c(c(cc2)C)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)oc2c1ccc(c2C)C
• InChI: InChI=1S/C24H23NO5/c1-13-5-6-16-18(11-21(26)30-22(16)14(13)2)19-10-17-15(7-8-25(19)3)9-20-24(23(17)27-4)29-12-28-20/h5-6,9-11H,7-8,12H2,1-4H3
• InChIKey: ADZOUNRYGPZASJ-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}-7,8-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}-7,8-dimethylchromen-2-one

登记号

• PubChem SID: 164283114
• PubChem CID: 71754336

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8099105
• LogD (pH = 7.4): 3.8656094
• Log P: 3.8663678
• 摩尔折射率: 115.4854 cm^3
• 极化性: 43.174194 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