2-{6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile

• ChemBase编号: 60673
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: N12C(=O)C(=C(C#N)C#N)c3c1c(C(CC2(C)C)C)cc(c3)OC
• Canonical SMILES: N#CC(=C1C(=O)N2c3c1cc(OC)cc3C(CC2(C)C)C)C#N
• InChI: InChI=1S/C18H17N3O2/c1-10-7-18(2,3)21-16-13(10)5-12(23-4)6-14(16)15(17(21)22)11(8-19)9-20/h5-6,10H,7H2,1-4H3
• InChIKey: OEQYAOOKOSHGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile
• IUPAC传统名: 2-{6-methoxy-9,11,11-trimethyl-2-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ylidene}propanedinitrile
• 别名: (8-Methoxy-4,4,6-trimethyl-2-oxo-5,6-dihydro-4H-pyrrolo-[3,2,1-ij]quinolin-1(2H)-ylidene)malononitrile

登记号

• MDL号: MFCD19103517
• PubChem SID: 162026414
• PubChem CID: 50878108

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2997262
• LogD (pH = 7.4): 2.2997265
• Log P: 2.2997265
• 摩尔折射率: 86.4066 cm^3
• 极化性: 32.350708 Å^3
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false