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

• ChemBase编号: 195449
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C14H23NO4/c1-12(2)13(3)6-7-14(12,19-11(13)17)10(16)15-8-5-9-18-4/h5-9H2,1-4H3,(H,15,16)
• InChIKey: KZSRJKKWEMBYRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251359
• PubChem CID: 3159349

理论计算性质

• Acid pKa: 15.156804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1581765
• LogD (pH = 7.4): 1.1581765
• Log P: 1.1581765
• 摩尔折射率: 69.5451 cm^3
• 极化性: 27.77146 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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