{[(3Z)-4-oxo-16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaen-3-ylidene]amino}urea

• ChemBase编号: 188017
• 分子式: C15H10N4O3
• 平均质量: 294.2649
• 单一同位素质量: 294.0752902
• SMILES: c12/C(=N/NC(=O)N)/C(=O)Nc2ccc2c1oc1c2cccc1
• Canonical SMILES: NC(=O)N/N=C/1\C(=O)Nc2c1c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C15H10N4O3/c16-15(21)19-18-12-11-9(17-14(12)20)6-5-8-7-3-1-2-4-10(7)22-13(8)11/h1-6H,(H3,16,19,21)(H,17,18,20)
• InChIKey: UUQSJDOCADLXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(3Z)-4-oxo-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-3-ylidene]amino}urea
• IUPAC传统名: [(3Z)-4-oxo-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-3-ylidene]aminourea

登记号

• PubChem SID: 164243927
• PubChem CID: 5421961

理论计算性质

• Acid pKa: 9.763831
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.219189
• LogD (pH = 7.4): 1.2174319
• Log P: 1.2192115
• 摩尔折射率: 79.2435 cm^3
• 极化性: 31.269102 Å^3
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 1
• 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