2-(2-methoxy-5-methylphenyl)-2-[methyl(prop-2-yn-1-yl)amino]acetic acid

• ChemBase编号: 780646
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(C(C(=O)O)N(CC#C)C)c(ccc(c1)C)OC
• Canonical SMILES: C#CCN(C(c1cc(C)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-5-8-15(3)13(14(16)17)11-9-10(2)6-7-12(11)18-4/h1,6-7,9,13H,8H2,2-4H3,(H,16,17)
• InChIKey: UPDHNKBTCZSGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[methyl(prop-2-yn-1-yl)amino]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid
• 别名: (2-methoxy-5-methylphenyl)[methyl(prop-2-yn-1-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8622885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.057063606
• LogD (pH = 7.4): -0.9105135
• Log P: -0.022331439
• 摩尔折射率: 69.5152 cm^3
• 极化性: 26.595608 Å^3
• 极化表面积: 49.77 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: -0.06
• LOG S: -3.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6