2-[(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid

• ChemBase编号: 36308
• 分子式: C19H19F3N2O4
• 平均质量: 396.3603696
• 单一同位素质量: 396.12969176
• SMILES: C(c1ccc(CNC(=O)CN(CC(=O)O)c2ccc(cc2)OC)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O4/c1-28-16-8-6-15(7-9-16)24(12-18(26)27)11-17(25)23-10-13-2-4-14(5-3-13)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,26,27)
• InChIKey: TUNZVOCTOSDFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid
• IUPAC传统名: [(4-methoxyphenyl)[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]amino]acetic acid
• 别名: [(4-Methoxyphenyl)(2-oxo-2-{[4-(trifluoromethyl)-benzyl]amino}ethyl)amino]acetic acid

登记号

• MDL号: MFCD12027597
• PubChem SID: 160999615
• PubChem CID: 25219982

理论计算性质

• Acid pKa: 3.919656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3118849
• LogD (pH = 7.4): -0.30468538
• Log P: 2.8986402
• 摩尔折射率: 96.4242 cm^3
• 极化性: 35.68622 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