2-{[(2-chlorophenyl)methyl](methyl)amino}-2-(2,5-dimethoxyphenyl)acetic acid

• ChemBase ID: 722409
• Molecular Formular: C18H20ClNO4
• Molecular Mass: 349.8087
• Monoisotopic Mass: 349.10808581
• SMILES: c1(C(N(Cc2c(Cl)cccc2)C)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N(Cc1ccccc1Cl)C)C(=O)O)OC
• InChI: InChI=1S/C18H20ClNO4/c1-20(11-12-6-4-5-7-15(12)19)17(18(21)22)14-10-13(23-2)8-9-16(14)24-3/h4-10,17H,11H2,1-3H3,(H,21,22)
• InChIKey: VPCNIPFOHYIGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl](methyl)amino}-2-(2,5-dimethoxyphenyl)acetic acid
• IUPAC Traditional name: {[(2-chlorophenyl)methyl](methyl)amino}(2,5-dimethoxyphenyl)acetic acid
• Synonyms: [(2-chlorobenzyl)(methyl)amino](2,5-dimethoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7994332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5736959
• LogD (pH = 7.4): 0.3771121
• Log P: 1.7473557
• Molar Refractivity: 92.7744 cm^3
• Polarizability: 36.2371 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -7.6
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7