5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase编号: 19042
• 分子式: C14H22ClNO4
• 平均质量: 303.78178
• 单一同位素质量: 303.12373587
• SMILES: c1(cc(oc1C(C)(C)C)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C(C)(C)C)CN1CCOCC1.Cl
• InChI: InChI=1S/C14H21NO4.ClH/c1-14(2,3)12-10(8-11(19-12)13(16)17)9-15-4-6-18-7-5-15;/h8H,4-7,9H2,1-3H3,(H,16,17);1H
• InChIKey: WEPJVPMXZNYWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-tert-butyl-4-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• 别名: 5-tert-Butyl-4-morpholin-4-ylmethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD03997883
• PubChem SID: 160982349
• PubChem CID: 2943191

理论计算性质

• Acid pKa: 2.7373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7986976
• LogD (pH = 7.4): -1.3955135
• Log P: -0.7776628
• 摩尔折射率: 71.8657 cm^3
• 极化性: 27.547945 Å^3
• 极化表面积: 62.91 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