2-{4-chloro-2-[(dimethylamino)methyl]-6-methoxyphenoxy}propanoic acid

• ChemBase编号: 823561
• 分子式: C13H18ClNO4
• 平均质量: 287.73932
• 单一同位素质量: 287.09243574
• SMILES: c1(c(OC(C(=O)O)C)c(cc(c1)Cl)OC)CN(C)C
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C(=O)O)C)CN(C)C
• InChI: InChI=1S/C13H18ClNO4/c1-8(13(16)17)19-12-9(7-15(2)3)5-10(14)6-11(12)18-4/h5-6,8H,7H2,1-4H3,(H,16,17)
• InChIKey: AHVWCDZAEORNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-chloro-2-[(dimethylamino)methyl]-6-methoxyphenoxy}propanoic acid
• IUPAC传统名: 2-{4-chloro-2-[(dimethylamino)methyl]-6-methoxyphenoxy}propanoic acid
• 别名: 2-{4-chloro-2-[(dimethylamino)methyl]-6-methoxyphenoxy}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.245329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47585952
• LogD (pH = 7.4): -0.63179016
• Log P: -0.4783466
• 摩尔折射率: 72.9104 cm^3
• 极化性: 28.532728 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6