2-(dimethyl-1,2-oxazol-4-yl)-2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetic acid

• ChemBase编号: 770510
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(C(N(Cc2cn(nc2)c2ccc(cc2)F)C)C(=O)O)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C18H19FN4O3/c1-11-16(12(2)26-21-11)17(18(24)25)22(3)9-13-8-20-23(10-13)15-6-4-14(19)5-7-15/h4-8,10,17H,9H2,1-3H3,(H,24,25)
• InChIKey: RGMGNIKWLKXMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.902541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14358145
• LogD (pH = 7.4): -0.93483984
• Log P: 0.23280726
• 摩尔折射率: 94.8045 cm^3
• 极化性: 35.619156 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.17
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6