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

• ChemBase ID: 383570
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(nc2c(o1)cc(C(=O)NCCCn1cncc1)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C21H20N4O3/c1-27-17-5-2-4-16(12-17)21-24-18-7-6-15(13-19(18)28-21)20(26)23-8-3-10-25-11-9-22-14-25/h2,4-7,9,11-14H,3,8,10H2,1H3,(H,23,26)
• InChIKey: DCTGTVFQQBYAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6953303
• LogD (pH = 7.4): 2.159502
• Log P: 2.2281673
• Molar Refractivity: 115.0689 cm^3
• Polarizability: 41.38813 Å^3
• Polar Surface Area: 82.18 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: 2.92
• LOG S: -4.44
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 7