3-{[(4-chlorophenyl)methyl](3-hydroxypropyl)carbamoyl}benzoic acid

• ChemBase ID: 489379
• Molecular Formular: C18H18ClNO4
• Molecular Mass: 347.79282
• Monoisotopic Mass: 347.09243574
• SMILES: C(=O)(N(Cc1ccc(Cl)cc1)CCCO)c1cc(C(=O)O)ccc1
• Canonical SMILES: OCCCN(C(=O)c1cccc(c1)C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClNO4/c19-16-7-5-13(6-8-16)12-20(9-2-10-21)17(22)14-3-1-4-15(11-14)18(23)24/h1,3-8,11,21H,2,9-10,12H2,(H,23,24)
• InChIKey: LGOPFYCDRPFOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl](3-hydroxypropyl)carbamoyl}benzoic acid
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl](3-hydroxypropyl)carbamoyl}benzoic acid
• Synonyms: 3-{[(4-chlorobenzyl)(3-hydroxypropyl)amino]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.882181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0043168
• LogD (pH = 7.4): -0.595512
• Log P: 2.6271968
• Molar Refractivity: 92.7611 cm^3
• Polarizability: 34.9663 Å^3
• Polar Surface Area: 77.84 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: 2.35
• LOG S: -3.74
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 7