5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one

• ChemBase编号: 181750
• 分子式: C17H9BrN2O2
• 平均质量: 353.16956
• 单一同位素质量: 351.98473954
• SMILES: c12c(n3c(nc1=O)c1c(C3)cccc1)c1c(o2)ccc(c1)Br
• Canonical SMILES: Brc1ccc2c(c1)c1c(o2)c(=O)nc2n1Cc1c2cccc1
• InChI: InChI=1S/C17H9BrN2O2/c18-10-5-6-13-12(7-10)14-15(22-13)17(21)19-16-11-4-2-1-3-9(11)8-20(14)16/h1-7H,8H2
• InChIKey: MYHVGVNCNYYLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one
• IUPAC传统名: 5-bromo-9-oxa-1,12-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-2(10),3,5,7,12,14,16,18-octaen-11-one

登记号

• PubChem SID: 164237660
• PubChem CID: 3709673

理论计算性质

• Acid pKa: 14.009041
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1159296
• LogD (pH = 7.4): 3.1159296
• Log P: 3.1159296
• 摩尔折射率: 86.7578 cm^3
• 极化性: 32.996227 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