6-(azepane-1-carbonyl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole

• ChemBase ID: 558853
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c(oc2c1ccc(C(=O)N1CCCCCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H24N2O3/c1-26-18-9-6-16(7-10-18)14-21-23-19-11-8-17(15-20(19)27-21)22(25)24-12-4-2-3-5-13-24/h6-11,15H,2-5,12-14H2,1H3
• InChIKey: YIYNDBINZMPYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepane-1-carbonyl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole
• IUPAC Traditional name: 6-(azepane-1-carbonyl)-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole
• Synonyms: 6-(1-azepanylcarbonyl)-2-(4-methoxybenzyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7125232
• LogD (pH = 7.4): 3.7125258
• Log P: 3.7125258
• Molar Refractivity: 103.9637 cm^3
• Polarizability: 40.852177 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.92
• LOG S: -4.44
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3