2-(4-methoxy-3,5-dimethylphenyl)-2-[methyl(2-methylprop-2-en-1-yl)amino]acetic acid

• ChemBase编号: 736036
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: c1(C(N(CC(=C)C)C)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(CC(=C)C)C)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-10(2)9-17(5)14(16(18)19)13-7-11(3)15(20-6)12(4)8-13/h7-8,14H,1,9H2,2-6H3,(H,18,19)
• InChIKey: IJPFODAUPHXBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6655198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7198046
• LogD (pH = 7.4): 0.7158537
• Log P: 0.71972966
• 摩尔折射率: 80.4209 cm^3
• 极化性: 31.05545 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6