N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[(3-phenoxyphenyl)methyl]amino}methyl)phenyl}acetamide

• ChemBase ID: 540369
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2cc(Oc3ccccc3)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cccc(c2)Oc2ccccc2)cc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-18-32(19-21(2)35-20)29(34)25-12-24(13-26(15-25)31-22(3)33)17-30-16-23-8-7-11-28(14-23)36-27-9-5-4-6-10-27/h4-15,20-21,30H,16-19H2,1-3H3,(H,31,33)/t20-,21+
• InChIKey: KSQGTMJWZAXQMZ-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[(3-phenoxyphenyl)methyl]amino}methyl)phenyl}acetamide
• IUPAC Traditional name: N-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-({[(3-phenoxyphenyl)methyl]amino}methyl)phenyl}acetamide
• Synonyms: N-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[(3-phenoxybenzyl)amino]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4991654
• LogD (pH = 7.4): 3.2305124
• Log P: 3.9067073
• Molar Refractivity: 141.8063 cm^3
• Polarizability: 54.175194 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -5.83
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8