2-(5-chloro-2-methoxyphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 673500
• 分子式: C13H18ClNO4
• 平均质量: 287.73932
• 单一同位素质量: 287.09243574
• SMILES: c1(C(C(=O)O)N(CCOC)C)c(ccc(c1)Cl)OC
• Canonical SMILES: COCCN(C(c1cc(Cl)ccc1OC)C(=O)O)C
• InChI: InChI=1S/C13H18ClNO4/c1-15(6-7-18-2)12(13(16)17)10-8-9(14)4-5-11(10)19-3/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)
• InChIKey: PTIUSBVHRVEZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.135012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7180565
• LogD (pH = 7.4): -0.77355236
• Log P: -0.7175603
• 摩尔折射率: 72.7421 cm^3
• 极化性: 28.542097 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.02
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7