2-(4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}cyclohexyl)acetic acid

• ChemBase ID: 319151
• Molecular Formular: C17H24ClNO3
• Molecular Mass: 325.83036
• Monoisotopic Mass: 325.14447131
• SMILES: c1(c(Cl)cccc1C)OCCNC1CCC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCC(CC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H24ClNO3/c1-12-3-2-4-15(18)17(12)22-10-9-19-14-7-5-13(6-8-14)11-16(20)21/h2-4,13-14,19H,5-11H2,1H3,(H,20,21)
• InChIKey: MVWAFVJMIBCPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}cyclohexyl)acetic acid
• IUPAC Traditional name: (4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}cyclohexyl)acetic acid
• Synonyms: (4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}cyclohexyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.39441
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2810948
• LogD (pH = 7.4): 1.3065627
• Log P: 1.3067746
• Molar Refractivity: 86.9208 cm^3
• Polarizability: 34.392433 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -4.97
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7