N-(oxan-4-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 498037
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NC1CCOCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C22H24N2O3/c25-22(23-18-11-13-26-14-12-18)17-9-10-20-19(15-17)24-21(27-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15,18H,4,7-8,11-14H2,(H,23,25)
• InChIKey: QSQRZXZUXNJDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(oxan-4-yl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-4-yl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.594488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.201908
• LogD (pH = 7.4): 3.2019098
• Log P: 3.2019098
• Molar Refractivity: 103.5383 cm^3
• Polarizability: 40.796326 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.41
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6