N-{2-chloro-4-[2-(2-hydroxyphenoxy)acetamido]phenyl}propanamide

• ChemBase ID: 684169
• Molecular Formular: C17H17ClN2O4
• Molecular Mass: 348.78088
• Monoisotopic Mass: 348.08768471
• SMILES: N(c1c(cc(NC(=O)COc2c(O)cccc2)cc1)Cl)C(=O)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)COc1ccccc1O
• InChI: InChI=1S/C17H17ClN2O4/c1-2-16(22)20-13-8-7-11(9-12(13)18)19-17(23)10-24-15-6-4-3-5-14(15)21/h3-9,21H,2,10H2,1H3,(H,19,23)(H,20,22)
• InChIKey: VXHCMEOMFKAOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-chloro-4-[2-(2-hydroxyphenoxy)acetamido]phenyl}propanamide
• IUPAC Traditional name: N-{2-chloro-4-[2-(2-hydroxyphenoxy)acetamido]phenyl}propanamide
• Synonyms: N-(2-chloro-4-{[(2-hydroxyphenoxy)acetyl]amino}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.924076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9665692
• LogD (pH = 7.4): 2.9652965
• Log P: 2.9665854
• Molar Refractivity: 93.1587 cm^3
• Polarizability: 34.73817 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -3.18
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6