2-[(3-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 663301
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: n1c(oc2c1ccc(C(=O)NCC1CCOCC1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C21H21ClN2O3/c22-17-3-1-2-15(10-17)11-20-24-18-5-4-16(12-19(18)27-20)21(25)23-13-14-6-8-26-9-7-14/h1-5,10,12,14H,6-9,11,13H2,(H,23,25)
• InChIKey: BVGFEJCLZMOTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-(oxan-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3774152
• LogD (pH = 7.4): 3.3774178
• Log P: 3.3774178
• Molar Refractivity: 103.9591 cm^3
• Polarizability: 40.890026 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -5.72
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5