methyl 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: 187320
• 分子式: C16H11NO3
• 平均质量: 265.26344
• 单一同位素质量: 265.07389322
• SMILES: c12c3cc([nH]c3ccc2c2c(o1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C16H11NO3/c1-19-16(18)13-8-11-12(17-13)7-6-10-9-4-2-3-5-14(9)20-15(10)11/h2-8,17H,1H3
• InChIKey: XQXRBJXNKLMILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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: methyl 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: 164243230
• PubChem CID: 3814331

理论计算性质

• Acid pKa: 10.606428
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.173484
• LogD (pH = 7.4): 3.1732504
• Log P: 3.1734872
• 摩尔折射率: 74.2161 cm^3
• 极化性: 31.95509 Å^3
• 极化表面积: 55.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: ~25% Linearly fused Isomer
• 分类: Derivatives & analogs of Natural Compounds