(13Z)-13-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}hydrazin-1-ylidene)-8-oxa-14-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaen-12-one

• ChemBase编号: 192184
• 分子式: C26H15N3O3
• 平均质量: 417.4156
• 单一同位素质量: 417.11134136
• SMILES: C\1(=N/Nc2cc3c(oc4c3cccc4)cc2)/Nc2c(C1=O)cc1c(c2)c2c(o1)cccc2
• Canonical SMILES: O=C1/C(=N/Nc2ccc3c(c2)c2ccccc2o3)/Nc2c1cc1oc3c(c1c2)cccc3
• InChI: InChI=1S/C26H15N3O3/c30-25-19-13-24-18(16-6-2-4-8-22(16)32-24)12-20(19)27-26(25)29-28-14-9-10-23-17(11-14)15-5-1-3-7-21(15)31-23/h1-13,28H,(H,27,29,30)
• InChIKey: PFQBBXSVRABACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (13Z)-13-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}hydrazin-1-ylidene)-8-oxa-14-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-12-one
• IUPAC传统名: (13Z)-13-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}hydrazin-1-ylidene)-8-oxa-14-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,15-hexaen-12-one

登记号

• PubChem SID: 164248094
• PubChem CID: 5802341

理论计算性质

• Acid pKa: 8.735605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.0721707
• LogD (pH = 7.4): 6.053805
• Log P: 6.0724106
• 摩尔折射率: 122.5503 cm^3
• 极化性: 49.838634 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds