N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 680356
• Molecular Formular: C24H22N4O3S
• Molecular Mass: 446.52148
• Monoisotopic Mass: 446.14126158
• SMILES: n1c(oc(c1CNC(=O)c1sccc1)C)c1cc(NC(=O)CCc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cccs1)CCc1cccnc1
• InChI: InChI=1S/C24H22N4O3S/c1-16-20(15-26-23(30)21-8-4-12-32-21)28-24(31-16)18-6-2-7-19(13-18)27-22(29)10-9-17-5-3-11-25-14-17/h2-8,11-14H,9-10,15H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ALRJPXKKZVBWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-methyl-2-{3-[3-(pyridin-3-yl)propanamido]phenyl}-1,3-oxazol-4-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-{[5-methyl-2-(3-{[3-(3-pyridinyl)propanoyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.139642
• LogD (pH = 7.4): 3.2302353
• Log P: 3.2315578
• Molar Refractivity: 134.0031 cm^3
• Polarizability: 46.708862 Å^3
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -7.02
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8