11-chloro-8-methyl-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-9-one

• ChemBase编号: 127419
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: Clc1cccc2n3cnc(c4nc(on4)C(C)C)c3CN(C(=O)c12)C
• Canonical SMILES: CN1Cc2c(ncn2c2c(C1=O)c(Cl)ccc2)c1noc(n1)C(C)C
• InChI: InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
• InChIKey: SEWXZWMBVGJJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-chloro-8-methyl-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• IUPAC传统名: 11-chloro-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• 别名: FG-8205

登记号

• CAS号: 122384-14-9
• PubChem SID: 162221740
• PubChem CID: 129710
• CHEMBL: 307202
• Chemspider ID: 114837
• 维基百科标题: FG-8205

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8093424
• LogD (pH = 7.4): 2.8201602
• Log P: 2.8203
• 摩尔折射率: 115.4124 cm^3
• 极化性: 35.973682 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true