2-[(4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 663883
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: n1c(oc2c1ccc(C(=O)NCC1OCCCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C22H24N2O4/c1-26-17-8-5-15(6-9-17)12-21-24-19-10-7-16(13-20(19)28-21)22(25)23-14-18-4-2-3-11-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,25)
• InChIKey: WUTSCHJTFMWITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-(4-methoxybenzyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.05707
• LogD (pH = 7.4): 3.0570726
• Log P: 3.0570726
• Molar Refractivity: 105.1797 cm^3
• Polarizability: 41.54144 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -5.27
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5