N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide

• ChemBase ID: 643385
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(c2cc(c(NC(=O)c3cnccc3)cc2)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1C)c1c(C)noc1C
• InChI: InChI=1S/C18H17N3O2/c1-11-9-14(17-12(2)21-23-13(17)3)6-7-16(11)20-18(22)15-5-4-8-19-10-15/h4-10H,1-3H3,(H,20,22)
• InChIKey: VSORDRKCKYFFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[4-(dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]pyridine-3-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-4-isoxazolyl)-2-methylphenyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.988153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.699603
• LogD (pH = 7.4): 2.7035303
• Log P: 2.7035818
• Molar Refractivity: 90.7952 cm^3
• Polarizability: 34.264427 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.81
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3