2-{[({bicyclo[2.2.1]hept-5-en-2-ylmethyl}carbamoyl)methyl](4-methoxyphenyl)amino}acetic acid

• ChemBase编号: 36316
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N(CC(=O)NCC1C2C=CC(C2)C1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCC1CC2CC1C=C2
• InChI: InChI=1S/C19H24N2O4/c1-25-17-6-4-16(5-7-17)21(12-19(23)24)11-18(22)20-10-15-9-13-2-3-14(15)8-13/h2-7,13-15H,8-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: HDRVLHDKWVKSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({bicyclo[2.2.1]hept-5-en-2-ylmethyl}carbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• IUPAC传统名: {[({bicyclo[2.2.1]hept-5-en-2-ylmethyl}carbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• 别名: [{2-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)amino]-2-oxoethyl}(4-methoxyphenyl)amino]acetic acid

登记号

• MDL号: MFCD12027605
• PubChem SID: 160999623
• PubChem CID: 25219990

理论计算性质

• Acid pKa: 3.9831364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18874487
• LogD (pH = 7.4): -1.4542389
• Log P: 1.7144237
• 摩尔折射率: 95.3935 cm^3
• 极化性: 36.125984 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 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