N-{4-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 340924
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1c(oc(c1CNC(=O)[C@@H]1C[C@@H]1CCC)C)c1ccc(NC(=O)c2cnccc2)cc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H26N4O3/c1-3-5-17-12-20(17)23(30)26-14-21-15(2)31-24(28-21)16-7-9-19(10-8-16)27-22(29)18-6-4-11-25-13-18/h4,6-11,13,17,20H,3,5,12,14H2,1-2H3,(H,26,30)(H,27,29)/t17-,20+/m0/s1
• InChIKey: VTFJXTISUFWILQ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{4-[5-methyl-4-({[(1R,2S)-2-propylcyclopropyl]formamido}methyl)-1,3-oxazol-2-yl]phenyl}pyridine-3-carboxamide
• Synonyms: N-(4-{5-methyl-4-[({[(1R*,2S*)-2-propylcyclopropyl]carbonyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9917724
• LogD (pH = 7.4): 2.9956682
• Log P: 2.9957206
• Molar Refractivity: 128.9401 cm^3
• Polarizability: 45.268024 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: 2.69
• LOG S: -6.25
• Polar Surface Area: 97.12 Å^2
• Rotatable Bonds: 6