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

• ChemBase ID: 358388
• Molecular Formular: C24H22N4O3S
• Molecular Mass: 446.52148
• Monoisotopic Mass: 446.14126158
• SMILES: n1c(oc(c1CNC(=O)CCc1sccc1)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: O=C(CCc1cccs1)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H22N4O3S/c1-16-21(15-26-22(29)11-10-20-5-3-13-32-20)28-24(31-16)17-6-8-19(9-7-17)27-23(30)18-4-2-12-25-14-18/h2-9,12-14H,10-11,15H2,1H3,(H,26,29)(H,27,30)
• InChIKey: HQAYUMPRQWTPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-4-{[3-(thiophen-2-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-3-carboxamide
• Synonyms: N-{4-[5-methyl-4-({[3-(2-thienyl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632199
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2276096
• LogD (pH = 7.4): 3.2315054
• Log P: 3.2315578
• Molar Refractivity: 134.1571 cm^3
• Polarizability: 46.88343 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: 2.73
• LOG S: -6.17
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 8