2-(3-methoxyphenyl)-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole

• ChemBase ID: 602282
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(OCCC)CCC1)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O4/c1-3-12-28-19-8-5-11-25(15-19)23(26)17-9-10-20-21(14-17)29-22(24-20)16-6-4-7-18(13-16)27-2/h4,6-7,9-10,13-14,19H,3,5,8,11-12,15H2,1-2H3
• InChIKey: VYTOPIACOYSXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(3-methoxyphenyl)-6-(3-propoxypiperidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(3-methoxyphenyl)-6-[(3-propoxy-1-piperidinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7828753
• LogD (pH = 7.4): 3.7828763
• Log P: 3.7828763
• Molar Refractivity: 120.687 cm^3
• Polarizability: 44.15291 Å^3
• Polar Surface Area: 64.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 4.09
• LOG S: -4.87
• Polar Surface Area: 64.8 Å^2