1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 750886
• Molecular Formular: C15H17Cl2NO4
• Molecular Mass: 346.20578
• Monoisotopic Mass: 345.05346339
• SMILES: C1(C(=O)O)(CNC(=O)COc2c(cc(cc2)Cl)Cl)CCCC1
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H17Cl2NO4/c16-10-3-4-12(11(17)7-10)22-8-13(19)18-9-15(14(20)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8-9H2,(H,18,19)(H,20,21)
• InChIKey: XCWQQCMVHZDVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-{[2-(2,4-dichlorophenoxy)acetamido]methyl}cyclopentane-1-carboxylic acid
• Synonyms: 1-({[(2,4-dichlorophenoxy)acetyl]amino}methyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.764248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4210564
• LogD (pH = 7.4): -0.12064854
• Log P: 3.1577888
• Molar Refractivity: 82.1936 cm^3
• Polarizability: 32.47189 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.46
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6