6-imino-4-(6-methoxy-4-oxo-4H-chromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

• ChemBase编号: 214211
• 分子式: C25H17N3O5
• 平均质量: 439.41958
• 单一同位素质量: 439.11682066
• SMILES: c1(c(c(=N)n2c(c1)c1c(cc3c(c1)OCO3)CC2)C#N)c1c(=O)c2c(oc1)ccc(c2)OC
• Canonical SMILES: N#Cc1c(cc2n(c1=N)CCc1c2cc2OCOc2c1)c1coc2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C25H17N3O5/c1-30-14-2-3-21-17(7-14)24(29)19(11-31-21)16-8-20-15-9-23-22(32-12-33-23)6-13(15)4-5-28(20)25(27)18(16)10-26/h2-3,6-9,11,27H,4-5,12H2,1H3
• InChIKey: LTHRQQLMUCDAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-4-(6-methoxy-4-oxo-4H-chromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile
• IUPAC传统名: 6-imino-4-(6-methoxy-4-oxochromen-3-yl)-13,15-dioxa-7-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),2,4,11,16-pentaene-5-carbonitrile

登记号

• PubChem SID: 164270121
• PubChem CID: 4869655

理论计算性质

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3065922
• LogD (pH = 7.4): 1.9536027
• Log P: 1.9733424
• 摩尔折射率: 131.0114 cm^3
• 极化性: 44.70193 Å^3
• 极化表面积: 104.87 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