N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide

• ChemBase ID: 326586
• Molecular Formular: C29H24N4O3
• Molecular Mass: 476.52586
• Monoisotopic Mass: 476.18484065
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C29H24N4O3/c1-19-26(18-30-28(35)25-16-13-21-9-5-6-10-24(21)32-25)33-29(36-19)22-11-14-23(15-12-22)31-27(34)17-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: WOPXRPHPEXCGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• Synonyms: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.635276
• LogD (pH = 7.4): 4.635285
• Log P: 4.6352854
• Molar Refractivity: 148.2184 cm^3
• Polarizability: 53.723785 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.53
• LOG S: -8.13
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 7