2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid

• ChemBase编号: 36295
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N(CC(=O)NCCC1=CCCCC1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O4/c1-25-17-9-7-16(8-10-17)21(14-19(23)24)13-18(22)20-12-11-15-5-3-2-4-6-15/h5,7-10H,2-4,6,11-14H2,1H3,(H,20,22)(H,23,24)
• InChIKey: FQFPUHLFDDIRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• IUPAC传统名: [({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• 别名: [{2-[(2-Cyclohex-1-en-1-ylethyl)amino]-2-oxoethyl}(4-methoxyphenyl)amino]acetic acid

登记号

• MDL号: MFCD12027584
• PubChem SID: 160999602
• PubChem CID: 25219969

理论计算性质

• Acid pKa: 3.9974449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85970217
• LogD (pH = 7.4): -0.7888965
• Log P: 2.371637
• 摩尔折射率: 97.1109 cm^3
• 极化性: 36.84711 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 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