2-(2-chloro-5-methylphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 689618
• 分子式: C15H17ClN2O3
• 平均质量: 308.76008
• 单一同位素质量: 308.09277009
• SMILES: c1(C(N(Cc2onc(c2)C)C)C(=O)O)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(N(Cc1onc(c1)C)C)C(=O)O)Cl
• InChI: InChI=1S/C15H17ClN2O3/c1-9-4-5-13(16)12(6-9)14(15(19)20)18(3)8-11-7-10(2)17-21-11/h4-7,14H,8H2,1-3H3,(H,19,20)
• InChIKey: KCZJYJOZBSJGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1187742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.15665
• LogD (pH = 7.4): -0.19809203
• Log P: 1.3288974
• 摩尔折射率: 80.8002 cm^3
• 极化性: 30.745953 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.37
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5