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

• ChemBase编号: 192980
• 分子式: C17H21NO4
• 平均质量: 303.35294
• 单一同位素质量: 303.14705816
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C17H21NO4/c1-15(2)16(3)9-10-17(15,22-14(16)20)13(19)18-11-5-7-12(21-4)8-6-11/h5-8H,9-10H2,1-4H3,(H,18,19)
• InChIKey: CLKYLHQFRPESRB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248890
• PubChem CID: 2942221

理论计算性质

• Acid pKa: 13.144709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0050895
• LogD (pH = 7.4): 3.0050888
• Log P: 3.0050895
• 摩尔折射率: 81.6578 cm^3
• 极化性: 31.784718 Å^3
• 极化表面积: 64.63 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