2-chloro-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid

• ChemBase ID: 350107
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: c1(cc(c2ccc(C(N3CCOCC3)C)cc2)ccc1Cl)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(c(c1)C(=O)O)Cl)N1CCOCC1
• InChI: InChI=1S/C19H20ClNO3/c1-13(21-8-10-24-11-9-21)14-2-4-15(5-3-14)16-6-7-18(20)17(12-16)19(22)23/h2-7,12-13H,8-11H2,1H3,(H,22,23)
• InChIKey: MFZDZXIPVMOZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{4-[1-(morpholin-4-yl)ethyl]phenyl}benzoic acid
• Synonyms: 4-chloro-4'-(1-morpholin-4-ylethyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9837294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2926638
• LogD (pH = 7.4): 1.1134176
• Log P: 1.2924634
• Molar Refractivity: 95.2912 cm^3
• Polarizability: 38.011414 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.51
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4