2-benzyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 314638
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c(oc2c1cc(C(=O)N(CCC1CCOCC1)C)cc2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)Cc1ccccc1)CCC1CCOCC1
• InChI: InChI=1S/C23H26N2O3/c1-25(12-9-17-10-13-27-14-11-17)23(26)19-7-8-21-20(16-19)24-22(28-21)15-18-5-3-2-4-6-18/h2-8,16-17H,9-15H2,1H3
• InChIKey: ISTOBGMOMRAJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-benzyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-benzyl-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3636632
• LogD (pH = 7.4): 3.3636642
• Log P: 3.3636642
• Molar Refractivity: 108.729 cm^3
• Polarizability: 42.713326 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.67
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6