2-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,3-benzoxazole

• ChemBase ID: 583478
• Molecular Formular: C19H17ClN2O3
• Molecular Mass: 356.80288
• Monoisotopic Mass: 356.09277009
• SMILES: n1c(oc2c1ccc(C(=O)N1CCOCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H17ClN2O3/c20-15-3-1-2-13(10-15)11-18-21-16-5-4-14(12-17(16)25-18)19(23)22-6-8-24-9-7-22/h1-5,10,12H,6-9,11H2
• InChIKey: OWJKLKFUSVSQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(3-chlorobenzyl)-6-(4-morpholinylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9608042
• LogD (pH = 7.4): 2.9608066
• Log P: 2.9608066
• Molar Refractivity: 94.6368 cm^3
• Polarizability: 37.212032 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.72
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3