1-[(4-methoxyphenyl)methyl]-6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase编号: 50605
• 分子式: C20H22N2O3Si
• 平均质量: 366.48578
• 单一同位素质量: 366.13996911
• SMILES: c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)C#C[Si](C)(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)C#C[Si](C)(C)C
• InChI: InChI=1S/C20H22N2O3Si/c1-24-17-8-5-15(6-9-17)13-22-18-10-7-16(11-12-26(2,3)4)21-20(18)25-14-19(22)23/h5-10H,13-14H2,1-4H3
• InChIKey: RRPWAUUJYVKFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-[2-(trimethylsilyl)ethynyl]-3H-pyrido[2,3-b][1,4]oxazin-2-one
• 别名: 1-(4-Methoxybenzyl)-6-((trimethylsilyl)ethynyl)-1-(4-MethoxybeH-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 1-(4-Methoxybenzyl)-6-((trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 1-(4-Methoxybenzyl)-6-((trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

登记号

• CAS号: 1198425-56-7
• MDL号: MFCD13176665
• PubChem SID: 162055368
• PubChem CID: 46737978

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9078934
• LogD (pH = 7.4): 3.9078999
• Log P: 3.9079
• 摩尔折射率: 93.038 cm^3
• 极化性: 39.25182 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 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

产品相关信息

• Empirical Formula (Hill Notation): C20H22N2O3Si

详细说明

Sigma Aldrich - ADE001254

Other Notes
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