N-(2-chloro-4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}phenyl)propanamide

• ChemBase ID: 376034
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: N1(CC(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C17H24ClN3O3/c1-4-16(22)20-15-6-5-13(7-14(15)18)19-17(23)10-21-8-11(2)24-12(3)9-21/h5-7,11-12H,4,8-10H2,1-3H3,(H,19,23)(H,20,22)/t11-,12+
• InChIKey: MZZXHXFTWSSTAP-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}phenyl)propanamide
• IUPAC Traditional name: N-(2-chloro-4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}phenyl)propanamide
• Synonyms: N-[2-chloro-4-({[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9057658
• LogD (pH = 7.4): 2.2525687
• Log P: 2.2593951
• Molar Refractivity: 96.5568 cm^3
• Polarizability: 36.38484 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.55
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5