2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate

• ChemBase编号: 185400
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: C1(=C(CCC1C(=C)C)C)CC(COC(=O)c1cnccc1)(C)C
• Canonical SMILES: CC(=C)C1CCC(=C1CC(COC(=O)c1cccnc1)(C)C)C
• InChI: InChI=1S/C20H27NO2/c1-14(2)17-9-8-15(3)18(17)11-20(4,5)13-23-19(22)16-7-6-10-21-12-16/h6-7,10,12,17H,1,8-9,11,13H2,2-5H3
• InChIKey: PMQZKIQYIIZKPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate
• IUPAC传统名: 2-methyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]methyl}propyl pyridine-3-carboxylate

登记号

• PubChem SID: 164241310
• PubChem CID: 5238637

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4895177
• LogD (pH = 7.4): 4.491638
• Log P: 4.491665
• 摩尔折射率: 93.8268 cm^3
• 极化性: 36.593433 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 7
• 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