4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase ID: 770031
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccncc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H17N3O3/c1-24-15-4-2-3-14(11-15)18-16-12-22(10-7-17(16)25-21-18)19(23)13-5-8-20-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3
• InChIKey: AZVRDXMFRIXUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• Synonyms: 5-isonicotinoyl-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7463717
• LogD (pH = 7.4): 1.7491415
• Log P: 1.7491769
• Molar Refractivity: 93.3524 cm^3
• Polarizability: 36.09843 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.85
• LOG S: -2.68
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2