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

• ChemBase ID: 547016
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)Cc1nccn1C)C
• InChI: InChI=1S/C24H26N4O2/c1-17(2)28(16-22-25-13-14-27(22)3)24(29)19-10-11-21-20(15-19)26-23(30-21)12-9-18-7-5-4-6-8-18/h4-8,10-11,13-15,17H,9,12,16H2,1-3H3
• InChIKey: WSYJXCWQIUPWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1476188
• LogD (pH = 7.4): 3.6784093
• Log P: 3.6960597
• Molar Refractivity: 116.317 cm^3
• Polarizability: 45.320213 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.26
• LOG S: -5.32
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6