2-[(3-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 561593
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: n1c(oc2c1ccc(C(=O)NCCCN1CCOCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C22H24ClN3O3/c23-18-4-1-3-16(13-18)14-21-25-19-6-5-17(15-20(19)29-21)22(27)24-7-2-8-26-9-11-28-12-10-26/h1,3-6,13,15H,2,7-12,14H2,(H,24,27)
• InChIKey: KJXIYCQUVRFHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[3-(morpholin-4-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[3-(4-morpholinyl)propyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3441455
• LogD (pH = 7.4): 2.681065
• Log P: 2.8157349
• Molar Refractivity: 112.6246 cm^3
• Polarizability: 44.257896 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -4.54
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7