2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide

• ChemBase ID: 539703
• Molecular Formular: C31H35FN4O3
• Molecular Mass: 530.6330032
• Monoisotopic Mass: 530.26931922
• SMILES: c1(c(CN(C(=O)Cc2c(onc2C)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)Cc1c(C)noc1C)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C31H35FN4O3/c1-20-6-4-7-24-16-25(31(33-30(20)24)36-14-5-8-27(37)19-36)18-35(15-13-23-9-11-26(32)12-10-23)29(38)17-28-21(2)34-39-22(28)3/h4,6-7,9-12,16,27,37H,5,8,13-15,17-19H2,1-3H3
• InChIKey: KUZXUOHRPDXUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• Synonyms: 2-(3,5-dimethyl-4-isoxazolyl)-N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6838503
• LogD (pH = 7.4): 4.970938
• Log P: 4.9762297
• Molar Refractivity: 151.5691 cm^3
• Polarizability: 57.693153 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -7.17
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8