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

• ChemBase编号: 185304
• 分子式: C16H19NO2
• 平均质量: 257.32756
• 单一同位素质量: 257.14157885
• SMILES: C1(=C(CCC1C(=C)C)C)COC(=O)c1cnccc1
• Canonical SMILES: CC(=C)C1CCC(=C1COC(=O)c1cccnc1)C
• InChI: InChI=1S/C16H19NO2/c1-11(2)14-7-6-12(3)15(14)10-19-16(18)13-5-4-8-17-9-13/h4-5,8-9,14H,1,6-7,10H2,2-3H3
• InChIKey: NBVUVHRZJRUMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241214
• PubChem CID: 4366121

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0133247
• LogD (pH = 7.4): 3.0154345
• Log P: 3.0154614
• 摩尔折射率: 75.6011 cm^3
• 极化性: 29.216015 Å^3
• 极化表面积: 39.19 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