2,2-dimethyl-1-{7-methyl-6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}propan-1-one

• ChemBase编号: 54595
• 分子式: C18H26N2O2Si
• 平均质量: 330.49674
• 单一同位素质量: 330.17635461
• SMILES: c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)C#C[Si](C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1cc(C)c(n2)C#C[Si](C)(C)C
• InChI: InChI=1S/C18H26N2O2Si/c1-13-12-15-16(19-14(13)8-11-23(5,6)7)22-10-9-20(15)17(21)18(2,3)4/h12H,9-10H2,1-7H3
• InChIKey: FKZBSJMWTIOEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{7-methyl-6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{7-methyl-6-[2-(trimethylsilyl)ethynyl]-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}propan-1-one
• 别名: 2,2-Dimethyl-1-(7-methyl-6-((trimethylsilyl)ethynyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one; 2,2-Dimethyl-1-(7-methyl-6-((trimethylsilyl)ethynyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one; 2,2-Dimethyl-1-(7-methyl-6-((trimethylsilyl)ethyny l)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)pr

登记号

• MDL号: MFCD18803506
• PubChem SID: 162059358
• PubChem CID: 50987688

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.819377
• LogD (pH = 7.4): 4.8194
• Log P: 4.8194
• 摩尔折射率: 85.2959 cm^3
• 极化性: 36.27186 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C18H26N2O2Si

详细说明

Sigma Aldrich - ADE001294

Other Notes
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