2-(3,4-dimethylphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 521578
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: c1(C(C(=O)O)N(CCOC)C)cc(c(cc1)C)C
• Canonical SMILES: COCCN(C(c1ccc(c(c1)C)C)C(=O)O)C
• InChI: InChI=1S/C14H21NO3/c1-10-5-6-12(9-11(10)2)13(14(16)17)15(3)7-8-18-4/h5-6,9,13H,7-8H2,1-4H3,(H,16,17)
• InChIKey: ZJZZCWDAMWWLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: (3,4-dimethylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
• 别名: (3,4-dimethylphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.7807966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1428107
• LogD (pH = 7.4): -0.14761987
• Log P: -0.14289904
• 摩尔折射率: 71.5565 cm^3
• 极化性: 27.63016 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: 2.24
• LOG S: -5.02
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6