N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 751108
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C24H27N3O4/c1-17-5-8-20(14-25-17)30-15-21-13-22(27-31-21)23(28)26-16-24(11-3-4-12-24)18-6-9-19(29-2)10-7-18/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: ZGEBWUHJECBTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.169845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0135944
• LogD (pH = 7.4): 3.2188632
• Log P: 3.2223067
• Molar Refractivity: 116.5913 cm^3
• Polarizability: 44.574017 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.41
• LOG S: -6.04
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7