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

• ChemBase编号: 728461
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nnc(o1)C)CN(C(c1c(cc(cc1)C)C)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-9-5-6-12(10(2)7-9)14(15(19)20)18(4)8-13-17-16-11(3)21-13/h5-7,14H,8H2,1-4H3,(H,19,20)
• InChIKey: SYBJUGBHVSJTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2178814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11627141
• LogD (pH = 7.4): -1.4468879
• Log P: 0.0071849087
• 摩尔折射率: 79.8189 cm^3
• 极化性: 29.751825 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: 3.15
• LOG S: -6.07
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5