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

• ChemBase ID: 693826
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: n1c(oc2c1ccc(C(=O)NCCCn1c(ncc1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCCn1ccnc1C
• InChI: InChI=1S/C22H21ClN4O2/c1-15-24-9-11-27(15)10-3-8-25-22(28)17-6-7-19-20(14-17)29-21(26-19)13-16-4-2-5-18(23)12-16/h2,4-7,9,11-12,14H,3,8,10,13H2,1H3,(H,25,28)
• InChIKey: XBGCWNXXACIMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(3-chlorophenyl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(3-chlorobenzyl)-N-[3-(2-methyl-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): 2.0327003
• LogD (pH = 7.4): 2.8006084
• Log P: 3.0455823
• Molar Refractivity: 111.9122 cm^3
• Polarizability: 43.57245 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: 3.77
• LOG S: -6.9
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7