2-(4-tert-butylphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 834688
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(onc(c1)C)CN(C(C(=O)O)c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(C)(C)C)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H24N2O3/c1-12-10-15(23-19-12)11-20(5)16(17(21)22)13-6-8-14(9-7-13)18(2,3)4/h6-10,16H,11H2,1-5H3,(H,21,22)
• InChIKey: XWNBUXCUMFEEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4422116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.263459
• LogD (pH = 7.4): 0.47102752
• Log P: 1.2802867
• 摩尔折射率: 89.6201 cm^3
• 极化性: 34.35111 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.96
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6