N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 192960
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NCc1ccco1
• InChI: InChI=1S/C15H19NO4/c1-13(2)14(3)6-7-15(13,20-12(14)18)11(17)16-9-10-5-4-8-19-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
• InChIKey: ZTXFPBDBGJWCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248870
• PubChem CID: 2921662

理论计算性质

• Acid pKa: 12.553054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9299121
• LogD (pH = 7.4): 1.9299093
• Log P: 1.9299121
• 摩尔折射率: 70.6397 cm^3
• 极化性: 28.016779 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds