2-(4-fluoro-3-methylphenyl)-2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 751974
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H19FN2O3/c1-14-11-15(7-8-18(14)21)19(20(24)25)23(13-17-6-4-10-26-17)12-16-5-2-3-9-22-16/h2-11,19H,12-13H2,1H3,(H,24,25)
• InChIKey: UEAVNNDLPLGCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[(furan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetic acid
• 别名: (4-fluoro-3-methylphenyl)[(2-furylmethyl)(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.492896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.139989
• LogD (pH = 7.4): 0.63044447
• Log P: 2.3915927
• 摩尔折射率: 94.6252 cm^3
• 极化性: 36.319176 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.35
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7