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

• ChemBase编号: 195662
• 分子式: C15H25NO3
• 平均质量: 267.3639
• 单一同位素质量: 267.18344367
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C15H25NO3/c1-13(2)14(3)6-7-15(13,10-11(14)17)12(18)16-8-5-9-19-4/h5-10H2,1-4H3,(H,16,18)
• InChIKey: FCTAZZZFELIZOH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251572
• PubChem CID: 2950562

理论计算性质

• Acid pKa: 15.815632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4744375
• LogD (pH = 7.4): 1.474443
• Log P: 1.474443
• 摩尔折射率: 73.3121 cm^3
• 极化性: 28.884956 Å^3
• 极化表面积: 55.4 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