N-(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)benzamide

• ChemBase ID: 782468
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(CC(=O)Nc2cc(NC(=O)c3ccccc3)c(cc2)OC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H27N3O4/c1-15-12-25(13-16(2)29-15)14-21(26)23-18-9-10-20(28-3)19(11-18)24-22(27)17-7-5-4-6-8-17/h4-11,15-16H,12-14H2,1-3H3,(H,23,26)(H,24,27)/t15-,16+
• InChIKey: FYZJAXRWBOXZPA-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)benzamide
• IUPAC Traditional name: N-(5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)benzamide
• Synonyms: N-[5-({[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}amino)-2-methoxyphenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.262139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2797995
• LogD (pH = 7.4): 2.643982
• Log P: 2.6513178
• Molar Refractivity: 114.2588 cm^3
• Polarizability: 42.876747 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -4.12
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6