2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 225891
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: C1(C2C=CC(C1)C2)(C(=O)O)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1(CC2CC1C=C2)C(=O)O
• InChI: InChI=1S/C17H19NO4/c1-22-14-6-4-13(5-7-14)18-15(19)10-17(16(20)21)9-11-2-3-12(17)8-11/h2-7,11-12H,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: JFWMNGFSKUTFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 2-{[(4-methoxyphenyl)carbamoyl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• PubChem SID: 164281801
• PubChem CID: 71691902

理论计算性质

• Acid pKa: 3.9615762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60454524
• LogD (pH = 7.4): -1.0297422
• Log P: 2.1509502
• 摩尔折射率: 83.1644 cm^3
• 极化性: 31.29162 Å^3
• 极化表面积: 75.63 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