13,21-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,14,16,18-nonaen-20-one

• ChemBase编号: 182997
• 分子式: C19H12N2O
• 平均质量: 284.31138
• 单一同位素质量: 284.09496301
• SMILES: c12n(c3c(c(=O)n1)cccc3)Cc1c2c2c(cc1)cccc2
• Canonical SMILES: O=c1nc2c3c(Cn2c2c1cccc2)ccc1c3cccc1
• InChI: InChI=1S/C19H12N2O/c22-19-15-7-3-4-8-16(15)21-11-13-10-9-12-5-1-2-6-14(12)17(13)18(21)20-19/h1-10H,11H2
• InChIKey: ISBNABFPUNHGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,21-diazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-1(21),2,4,6,8,10,14,16,18-nonaen-20-one
• IUPAC传统名: 13,21-diazapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^4,^1^9]henicosa-1(21),2,4,6,8,10,14,16,18-nonaen-20-one

登记号

• PubChem SID: 164238907
• PubChem CID: 928171

理论计算性质

• Acid pKa: 13.7625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.257529
• LogD (pH = 7.4): 3.257529
• Log P: 3.2575293
• 摩尔折射率: 86.8666 cm^3
• 极化性: 33.44177 Å^3
• 极化表面积: 32.67 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