ethyl 16-oxa-5-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,7,10(15),11,13-heptaene-4-carboxylate

• ChemBase编号: 184638
• 分子式: C17H13NO3
• 平均质量: 279.29002
• 单一同位素质量: 279.08954328
• SMILES: c12c3cc([nH]c3ccc2c2c(o1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C17H13NO3/c1-2-20-17(19)14-9-12-13(18-14)8-7-11-10-5-3-4-6-15(10)21-16(11)12/h3-9,18H,2H2,1H3
• InChIKey: UGBQQIVZKLWDNI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240548
• PubChem CID: 3699006

理论计算性质

• Acid pKa: 10.600542
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.530292
• LogD (pH = 7.4): 3.530055
• Log P: 3.5302951
• 摩尔折射率: 78.9647 cm^3
• 极化性: 33.802116 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: Rare Derivatives of Natural Compounds