2-[(4-chlorophenyl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 557120
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: n1c(oc2c1cc(C(=O)NCc1nc(c[nH]1)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C20H17ClN4O2/c1-12-10-22-18(24-12)11-23-20(26)14-4-7-17-16(9-14)25-19(27-17)8-13-2-5-15(21)6-3-13/h2-7,9-10H,8,11H2,1H3,(H,22,24)(H,23,26)
• InChIKey: AGFNOCRIGWXATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(4-chlorobenzyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.862758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.133932
• LogD (pH = 7.4): 2.746719
• Log P: 2.7661707
• Molar Refractivity: 102.1515 cm^3
• Polarizability: 39.892616 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -6.05
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5