N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide

• ChemBase编号: 50651
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: c1cnc2c(c1NC(=O)C(C)(C)C)oc(c2)C=O
• Canonical SMILES: O=Cc1cc2c(o1)c(ccn2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)12(17)15-9-4-5-14-10-6-8(7-16)18-11(9)10/h4-7H,1-3H3,(H,14,15,17)
• InChIKey: XVHKFHXHYNDZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-formylfuro[3,2-b]pyridin-7-yl}-2,2-dimethylpropanamide
• 别名: N-(2-Formylfuro[3,2-b]pyridin-7-yl)pivalamide; N-(2-Formylfuro[3,2-b]pyridin-7-yl)pivalamide

登记号

• MDL号: MFCD13563099
• PubChem SID: 162055414
• PubChem CID: 46318201

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 11.550143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9663585
• LogD (pH = 7.4): 1.9702183
• Log P: 1.9702973
• 摩尔折射率: 67.3971 cm^3
• 极化性: 26.130503 Å^3
• 极化表面积: 72.2 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): C13H14N2O3

详细说明

Sigma Aldrich - ADE001158

Other Notes
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