(3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one

• ChemBase编号: 192587
• 分子式: C14H9N3O2
• 平均质量: 251.24016
• 单一同位素质量: 251.06947654
• SMILES: c12/C(=N/N)/C(=O)Nc2ccc2c1oc1c2cccc1
• Canonical SMILES: N/N=C/1\C(=O)Nc2c1c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C14H9N3O2/c15-17-12-11-9(16-14(12)18)6-5-8-7-3-1-2-4-10(7)19-13(8)11/h1-6H,15H2,(H,16,17,18)
• InChIKey: GMMBSQFFQPSQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one
• IUPAC传统名: (3Z)-3-hydrazinylidene-16-oxa-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-4-one

登记号

• PubChem SID: 164248497
• PubChem CID: 5417022

理论计算性质

• Acid pKa: 9.779545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8457072
• LogD (pH = 7.4): 1.8440124
• Log P: 1.8457307
• 摩尔折射率: 72.185 cm^3
• 极化性: 28.534386 Å^3
• 极化表面积: 80.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds