5-tert-butyl-2-(morpholin-4-ylmethyl)furan-3-carboxylic acid

• ChemBase编号: 14428
• 分子式: C14H21NO4
• 平均质量: 267.32084
• 单一同位素质量: 267.14705816
• SMILES: c1(c(cc(o1)C(C)(C)C)C(=O)O)CN1CCOCC1
• Canonical SMILES: OC(=O)c1cc(oc1CN1CCOCC1)C(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)12-8-10(13(16)17)11(19-12)9-15-4-6-18-7-5-15/h8H,4-7,9H2,1-3H3,(H,16,17)
• InChIKey: UVKNRTGVGOFJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-2-(morpholin-4-ylmethyl)furan-3-carboxylic acid
• IUPAC传统名: 5-tert-butyl-2-(morpholin-4-ylmethyl)furan-3-carboxylic acid
• 别名: 5-tert-Butyl-2-morpholin-4-ylmethyl-furan-3-carboxylic acid

登记号

• MDL号: MFCD02233247
• PubChem SID: 160977735
• PubChem CID: 559893

理论计算性质

• Acid pKa: 3.779675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18192686
• LogD (pH = 7.4): -1.072502
• Log P: -0.16267386
• 摩尔折射率: 71.8657 cm^3
• 极化性: 27.545774 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