3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 271548
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: C1(C(=O)N(CCC)CCC)C2C=CC(C1C(=O)O)C2
• Canonical SMILES: CCCN(C(=O)C1C2C=CC(C1C(=O)O)C2)CCC
• InChI: InChI=1S/C15H23NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,18,19)
• InChIKey: YWDXIUFEAZXPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD00985432
• PubChem SID: 164327458
• PubChem CID: 3295965

理论计算性质

• Acid pKa: 4.6567945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9152203
• LogD (pH = 7.4): -0.86242557
• Log P: 1.8157932
• 摩尔折射率: 74.0572 cm^3
• 极化性: 28.391136 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113 - 115°C
• 疏水性(logP): 2.727

产品相关信息

• 纯度: 95%