2-(4-fluoro-3-methylphenyl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid

• ChemBase编号: 748086
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: n1c(noc1CN(C(c1cc(c(cc1)F)C)C(=O)O)C)c1ccncc1
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17FN4O3/c1-11-9-13(3-4-14(11)19)16(18(24)25)23(2)10-15-21-17(22-26-15)12-5-7-20-8-6-12/h3-9,16H,10H2,1-2H3,(H,24,25)
• InChIKey: CEIHOLAUKOJACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetic acid
• 别名: (4-fluoro-3-methylphenyl){methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 5.709242
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3635994
• LogD (pH = 7.4): 0.022634463
• Log P: 3.0876029
• 摩尔折射率: 103.4981 cm^3
• 极化性: 35.292896 Å^3
• 极化表面积: 92.35 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.59
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6