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-methyl-2H-chromen-2-one

• ChemBase编号: 227195
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: c1(C2=Cc3c(c4c(cc3CCN2C)OCO4)OC)c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C23H21NO5/c1-13-4-5-15-17(11-21(25)29-19(15)8-13)18-10-16-14(6-7-24(18)2)9-20-23(22(16)26-3)28-12-27-20/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: ZXYUSDMMBHOIDW-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-methyl-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-methylchromen-2-one

登记号

• PubChem SID: 164283105
• PubChem CID: 71754327

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.296778
• LogD (pH = 7.4): 3.3521922
• Log P: 3.3529465
• 摩尔折射率: 110.4442 cm^3
• 极化性: 41.410477 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