1-{6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 54563
• 分子式: C13H17IN2O2
• 平均质量: 360.19075
• 单一同位素质量: 360.03347579
• SMILES: c1(c(cc2c(n1)OCCN2C(=O)C(C)(C)C)C)I
• Canonical SMILES: O=C(C(C)(C)C)N1CCOc2c1cc(C)c(n2)I
• InChI: InChI=1S/C13H17IN2O2/c1-8-7-9-11(15-10(8)14)18-6-5-16(9)12(17)13(2,3)4/h7H,5-6H2,1-4H3
• InChIKey: LLWFXBGMCOOQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{6-iodo-7-methyl-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(6-Iodo-7-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-Iodo-7-methyl-2,3-dihydro-1H-pyrido[2,3-b]-[1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-Iodo-7-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD18374157
• PubChem SID: 162059326
• PubChem CID: 50987686

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.397101
• LogD (pH = 7.4): 3.3971012
• Log P: 3.3971012
• 摩尔折射率: 78.5019 cm^3
• 极化性: 30.510962 Å^3
• 极化表面积: 42.43 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

产品相关信息

• Empirical Formula (Hill Notation): C13H17IN2O2

详细说明

Sigma Aldrich - ADE001291

Other Notes
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