6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one

• ChemBase编号: 210889
• 分子式: C17H9BrN2O2
• 平均质量: 353.16956
• 单一同位素质量: 351.98473954
• SMILES: c12c(nc3n(c1=O)Cc1c3cccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1nc3c4ccccc4Cn3c(=O)c1o2
• InChI: InChI=1S/C17H9BrN2O2/c18-10-5-6-13-12(7-10)14-15(22-13)17(21)20-8-9-3-1-2-4-11(9)16(20)19-14/h1-7H,8H2
• InChIKey: HSCUENUUCLKNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.0^3,^1^1.0^4,^9.0^1^5,^2^0]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one
• IUPAC传统名: 6-bromo-10-oxa-2,13-diazapentacyclo[11.7.0.0^3,^1^1.0^4,^9.0^1^5,^2^0]icosa-1,3(11),4,6,8,15,17,19-octaen-12-one

登记号

• PubChem SID: 164266799
• PubChem CID: 4019205

理论计算性质

• Acid pKa: 14.469161
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4503922
• LogD (pH = 7.4): 3.4503953
• Log P: 3.4503953
• 摩尔折射率: 87.8531 cm^3
• 极化性: 32.79775 Å^3
• 极化表面积: 45.81 Å^2
• 可自由旋转的化学键: 0
• 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