2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid

• ChemBase编号: 36278
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: N(CC(=O)NCCc1cc(c(cc1)OC)OC)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H26N2O6/c1-27-17-7-5-16(6-8-17)23(14-21(25)26)13-20(24)22-11-10-15-4-9-18(28-2)19(12-15)29-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: SJGLEGHQJKJLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• IUPAC传统名: [({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• 别名: [(2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-oxoethyl)(4-methoxyphenyl)amino]acetic acid

登记号

• MDL号: MFCD12027567
• PubChem SID: 160999585
• PubChem CID: 25219952

理论计算性质

• Acid pKa: 3.9731646
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.45884767
• LogD (pH = 7.4): -1.1801491
• Log P: 1.9941102
• 摩尔折射率: 108.1319 cm^3
• 极化性: 41.426613 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 11
• 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