1-[6-(3-hydroxypropyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 54444
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(ccc2c(n1)OCCN2C(=O)C(C)(C)C)CCCO
• Canonical SMILES: OCCCc1ccc2c(n1)OCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)14(19)17-8-10-20-13-12(17)7-6-11(16-13)5-4-9-18/h6-7,18H,4-5,8-10H2,1-3H3
• InChIKey: KMWBSQKPVMDJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-hydroxypropyl)-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[6-(3-hydroxypropyl)-2H,3H-pyrido[2,3-b][1,4]oxazin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 1-(6-(3-Hydroxypropyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-(3-Hydroxypropyl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one; 1-(6-(3-Hydroxypropyl)-2,3-dihydro-1H-pyrido-[2,3-b][1,4]oxazin-1-yl)-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD18803484
• PubChem SID: 162059207
• PubChem CID: 50986330

理论计算性质

• Acid pKa: 15.960591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7612654
• LogD (pH = 7.4): 1.7619351
• Log P: 1.7619436
• 摩尔折射率: 76.1382 cm^3
• 极化性: 29.551685 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 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): C15H22N2O3

详细说明

Sigma Aldrich - ADE001280

Other Notes
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