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

• ChemBase ID: 514964
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: n1c(oc2c1ccc(C(=O)NCCCn1cncc1)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C21H19ClN4O2/c22-17-4-1-3-15(11-17)12-20-25-18-6-5-16(13-19(18)28-20)21(27)24-7-2-9-26-10-8-23-14-26/h1,3-6,8,10-11,13-14H,2,7,9,12H2,(H,24,27)
• InChIKey: HCTMLLDEAKKYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.389679
• LogD (pH = 7.4): 2.8538523
• Log P: 2.9225175
• Molar Refractivity: 107.4715 cm^3
• Polarizability: 41.80938 Å^3
• Polar Surface Area: 72.95 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: 3.73
• LOG S: -6.27
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7