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

• ChemBase编号: 368407
• 分子式: C14H16FN3O3
• 平均质量: 293.2935432
• 单一同位素质量: 293.11756961
• SMILES: c1(nnc(o1)C)CN(C(c1c(ccc(c1)F)C)C(=O)O)C
• Canonical SMILES: CN(C(c1cc(F)ccc1C)C(=O)O)Cc1nnc(o1)C
• InChI: InChI=1S/C14H16FN3O3/c1-8-4-5-10(15)6-11(8)13(14(19)20)18(3)7-12-17-16-9(2)21-12/h4-6,13H,7H2,1-3H3,(H,19,20)
• InChIKey: RBZBJFKOYCZHNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.011621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5000855
• LogD (pH = 7.4): -1.9685704
• Log P: -0.16110753
• 摩尔折射率: 74.9941 cm^3
• 极化性: 27.74176 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.75
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5