2-(5-fluoro-2-methoxyphenyl)-2-[(furan-2-ylmethyl)(pyridin-4-ylmethyl)amino]acetic acid

• ChemBase编号: 413568
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(C(N(Cc2occc2)Cc2ccncc2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccco1)Cc1ccncc1)C(=O)O)F
• InChI: InChI=1S/C20H19FN2O4/c1-26-18-5-4-15(21)11-17(18)19(20(24)25)23(13-16-3-2-10-27-16)12-14-6-8-22-9-7-14/h2-11,19H,12-13H2,1H3,(H,24,25)
• InChIKey: LDNDZTSTNHRZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[(furan-2-ylmethyl)(pyridin-4-ylmethyl)amino]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[(furan-2-ylmethyl)(pyridin-4-ylmethyl)amino]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[(2-furylmethyl)(pyridin-4-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0056386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1718774
• LogD (pH = 7.4): -0.21915838
• Log P: 1.3145195
• 摩尔折射率: 96.5694 cm^3
• 极化性: 37.09749 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.09
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8