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

• ChemBase ID: 504249
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCC1OCCCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCC1CCCCO1
• InChI: InChI=1S/C23H26N2O3/c26-23(24-16-19-10-4-5-14-27-19)18-12-13-21-20(15-18)25-22(28-21)11-6-9-17-7-2-1-3-8-17/h1-3,7-8,12-13,15,19H,4-6,9-11,14,16H2,(H,24,26)
• InChIKey: IAGCIPTYLRCPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.10388
• LogD (pH = 7.4): 4.1038814
• Log P: 4.1038814
• Molar Refractivity: 107.9185 cm^3
• Polarizability: 42.639683 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.51
• LOG S: -6.25
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7