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

• ChemBase编号: 186670
• 分子式: C15H9NO2
• 平均质量: 235.23746
• 单一同位素质量: 235.06332853
• SMILES: c12c3c([nH]c(c3)C=O)ccc2c2c(o1)cccc2
• Canonical SMILES: O=Cc1[nH]c2c(c1)c1oc3c(c1cc2)cccc3
• InChI: InChI=1S/C15H9NO2/c17-8-9-7-12-13(16-9)6-5-11-10-3-1-2-4-14(10)18-15(11)12/h1-8,16H
• InChIKey: FHLTUAVHOUNDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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-carbaldehyde
• IUPAC传统名: 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-carbaldehyde

登记号

• PubChem SID: 164242580
• PubChem CID: 3336908

理论计算性质

• Acid pKa: 12.112619
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8825126
• LogD (pH = 7.4): 2.8825052
• Log P: 2.8825126
• 摩尔折射率: 68.7748 cm^3
• 极化性: 29.495768 Å^3
• 极化表面积: 46.0 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