2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide

• ChemBase ID: 422253
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(C(=O)NCCC2OCCN(Cc3nc[nH]c3)C2)c(O)cccc1
• Canonical SMILES: O=C(c1ccccc1O)NCCC1OCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H22N4O3/c22-16-4-2-1-3-15(16)17(23)19-6-5-14-11-21(7-8-24-14)10-13-9-18-12-20-13/h1-4,9,12,14,22H,5-8,10-11H2,(H,18,20)(H,19,23)
• InChIKey: CXVQTAXBJPZJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide
• IUPAC Traditional name: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide
• Synonyms: 2-hydroxy-N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.200218
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.18882594
• LogD (pH = 7.4): 0.9002773
• Log P: 0.88789684
• Molar Refractivity: 90.6884 cm^3
• Polarizability: 34.574974 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -2.51
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 6