19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase编号: 304366
• 分子式: C18H13N3O2
• 平均质量: 303.31472
• 单一同位素质量: 303.10077667
• SMILES: c1ccc2c(c1)c1c([nH]2)c2n(CC1)c(=O)c1c(n2)c(ccc1)O
• Canonical SMILES: Oc1cccc2c1nc1c3[nH]c4c(c3CCn1c2=O)cccc4
• InChI: InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2
• InChIKey: IBBYAIMGJMOBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC传统名: 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• 别名: 1-Hydroxyrutecarpine; 1-Hydroxyrutaecarpine

登记号

• CAS号: 53600-24-1

理论计算性质

• Acid pKa: 7.588082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6028693
• LogD (pH = 7.4): 2.391504
• Log P: 2.6063774
• 摩尔折射率: 89.2116 cm^3
• 极化性: 33.32424 Å^3
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder