2-[2-(2,5-dimethylphenoxy)-N-methylpropanamido]acetic acid

• ChemBase编号: 524631
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C(=O)(N(CC(=O)O)C)C(Oc1c(ccc(c1)C)C)C
• Canonical SMILES: CC(C(=O)N(CC(=O)O)C)Oc1cc(C)ccc1C
• InChI: InChI=1S/C14H19NO4/c1-9-5-6-10(2)12(7-9)19-11(3)14(18)15(4)8-13(16)17/h5-7,11H,8H2,1-4H3,(H,16,17)
• InChIKey: QEYIFFJQPVZASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,5-dimethylphenoxy)-N-methylpropanamido]acetic acid
• IUPAC传统名: [2-(2,5-dimethylphenoxy)-N-methylpropanamido]acetic acid
• 别名: [[2-(2,5-dimethylphenoxy)propanoyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.778915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28499514
• LogD (pH = 7.4): -1.264381
• Log P: 2.0075576
• 摩尔折射率: 70.8823 cm^3
• 极化性: 27.335772 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.64
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5