3-[(thiophen-2-ylmethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 14330
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: C1(C2CC(C1C(=O)O)C=C2)C(=O)NCc1cccs1
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)NCc1cccs1
• InChI: InChI=1S/C14H15NO3S/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h1-5,8-9,11-12H,6-7H2,(H,15,16)(H,17,18)
• InChIKey: QFQGWRWEAGNSDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06411470
• PubChem SID: 160977637
• PubChem CID: 3111390

理论计算性质

• Acid pKa: 4.7064223
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61325246
• LogD (pH = 7.4): -1.164493
• Log P: 1.4708109
• 摩尔折射率: 72.1178 cm^3
• 极化性: 27.473583 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false