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

• ChemBase ID: 505605
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCCn1c(ncc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCCn1ccnc1C
• InChI: InChI=1S/C23H24N4O2/c1-17-24-12-14-27(17)15-13-25-23(28)19-10-11-21-20(16-19)26-22(29-21)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-12,14,16H,5,8-9,13,15H2,1H3,(H,25,28)
• InChIKey: ULRHXFCBBGNVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2590158
• LogD (pH = 7.4): 3.029343
• Log P: 3.2707152
• Molar Refractivity: 111.444 cm^3
• Polarizability: 43.48243 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -6.59
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 8