2-[(3-chlorophenyl)methyl]-N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 389438
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nc(c[nH]1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H19ClN4O2/c1-13-12-24-19(25-13)7-8-23-21(27)15-5-6-17-18(11-15)28-20(26-17)10-14-3-2-4-16(22)9-14/h2-6,9,11-12H,7-8,10H2,1H3,(H,23,27)(H,24,25)
• InChIKey: DRASOKPKLYVOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1468306
• LogD (pH = 7.4): 2.9637334
• Log P: 3.0031834
• Molar Refractivity: 106.8509 cm^3
• Polarizability: 41.733723 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -6.62
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6