ethyl 8-oxa-12-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate

• ChemBase编号: 185490
• 分子式: C17H13NO3
• 平均质量: 279.29002
• 单一同位素质量: 279.08954328
• SMILES: c1([nH]c2c(c1)cc1c(oc3c1cccc3)c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc1c(c2)oc2c1cccc2
• InChI: InChI=1S/C17H13NO3/c1-2-20-17(19)14-8-10-7-12-11-5-3-4-6-15(11)21-16(12)9-13(10)18-14/h3-9,18H,2H2,1H3
• InChIKey: NHLFBAJYLLKHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate
• IUPAC传统名: ethyl 8-oxa-12-azatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2(7),3,5,10,13,15-heptaene-13-carboxylate

登记号

• PubChem SID: 164241400
• PubChem CID: 3789389

理论计算性质

• Acid pKa: 10.643412
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5302925
• LogD (pH = 7.4): 3.5300777
• Log P: 3.5302951
• 摩尔折射率: 78.9647 cm^3
• 极化性: 33.79654 Å^3
• 极化表面积: 55.23 Å^2
• 可自由旋转的化学键: 3
• 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