(3Z)-3-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}hydrazin-1-ylidene)-10-oxa-5-azatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-4-one

• ChemBase编号: 191788
• 分子式: C26H15N3O3
• 平均质量: 417.4156
• 单一同位素质量: 417.11134136
• SMILES: c12/C(=N/Nc3cc4oc5c(c4cc3)cccc5)/C(=O)Nc2ccc2c1c1c(o2)cccc1
• Canonical SMILES: O=C1Nc2c(/C/1=N/Nc1ccc3c(c1)oc1c3cccc1)c1c(cc2)oc2c1cccc2
• InChI: InChI=1S/C26H15N3O3/c30-26-25(24-18(27-26)11-12-21-23(24)17-6-2-4-8-20(17)31-21)29-28-14-9-10-16-15-5-1-3-7-19(15)32-22(16)13-14/h1-13,28H,(H,27,29,30)
• InChIKey: NOIUCIRTPGFSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}hydrazin-1-ylidene)-10-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-4-one
• IUPAC传统名: (3Z)-3-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}hydrazin-1-ylidene)-10-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-4-one

登记号

• PubChem SID: 164247698
• PubChem CID: 5911985

理论计算性质

• Acid pKa: 9.908919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.4223523
• LogD (pH = 7.4): 5.421125
• Log P: 5.4224105
• 摩尔折射率: 122.5503 cm^3
• 极化性: 49.837955 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