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

• ChemBase ID: 858812
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: n1c(oc2c1cc(C(=O)NCC1OCCCC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)NCC1CCCCO1
• InChI: InChI=1S/C21H22N2O3/c24-21(22-14-17-8-4-5-11-25-17)16-9-10-19-18(13-16)23-20(26-19)12-15-6-2-1-3-7-15/h1-3,6-7,9-10,13,17H,4-5,8,11-12,14H2,(H,22,24)
• InChIKey: ADAIMZJRGTZFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.465763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2147431
• LogD (pH = 7.4): 3.2147439
• Log P: 3.214744
• Molar Refractivity: 98.7165 cm^3
• Polarizability: 39.02677 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -5.42
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5