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

• ChemBase ID: 698143
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1nc(c[nH]1)C)C)c2
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H24N4O2/c1-16-14-24-21(25-16)15-27(2)23(28)18-11-12-20-19(13-18)26-22(29-20)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14H,6,9-10,15H2,1-2H3,(H,24,25)
• InChIKey: CTUMYJGOXJUMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6466317
• LogD (pH = 7.4): 3.2557347
• Log P: 3.2749395
• Molar Refractivity: 111.4454 cm^3
• Polarizability: 43.48246 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -6.13
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7