2-[(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 608375
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(NC(c1c(C)cccc1)c1ccncc1)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H21N3O3/c1-15-6-2-3-7-17(15)21(16-10-12-23-13-11-16)25-22(28)18-8-4-5-9-19(18)24-14-20(26)27/h2-13,21,24H,14H2,1H3,(H,25,28)(H,26,27)
• InChIKey: SJWKMQXLCZYZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(2-methylphenyl)(pyridin-4-yl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(2-methylphenyl)(pyridin-4-yl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6271172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8599137
• LogD (pH = 7.4): 0.3068923
• Log P: 2.4304132
• Molar Refractivity: 108.0912 cm^3
• Polarizability: 40.38208 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.84
• LOG S: -3.06
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 7