4-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]benzamide

• ChemBase ID: 533514
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H24N2O4/c1-21(2,25)11-10-14-4-6-15(7-5-14)20(24)22-13-19-23-17-12-16(26-3)8-9-18(17)27-19/h4-9,12,25H,10-11,13H2,1-3H3,(H,22,24)
• InChIKey: VNZDMCFGOODUCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6971807
• LogD (pH = 7.4): 2.697182
• Log P: 2.697182
• Molar Refractivity: 102.3299 cm^3
• Polarizability: 40.35382 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -4.35
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 7