4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 31795
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: c1(c(c(on1)C)CN1CCCCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCCCC1)C(=O)O
• InChI: InChI=1S/C12H18N2O3/c1-9-10(11(12(15)16)13-17-9)8-14-6-4-2-3-5-7-14/h2-8H2,1H3,(H,15,16)
• InChIKey: QFKKRPOPMAWEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-Azepan-1-ylmethyl-5-methyl-isoxazole-3-carboxylic acid; 4-(azepan-1-ylmethyl)-5-methylisoxazole-3-carboxylic acid

登记号

• CAS号: 893750-11-3
• MDL号: MFCD06804406
• PubChem SID: 160995102
• PubChem CID: 16490701

理论计算性质

• Acid pKa: 3.5090454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9148087
• LogD (pH = 7.4): -0.925115
• Log P: -0.9126995
• 摩尔折射率: 64.8196 cm^3
• 极化性: 24.148249 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 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