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

• ChemBase ID: 584234
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H19N3O4/c1-11-17(12(2)25-20-11)19(23)22-8-7-16-15(10-22)18(21-26-16)13-5-4-6-14(9-13)24-3/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: FHEBLTWMGYELKA-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]-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-1,2-oxazole
• Synonyms: 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 1.6623167
• LogD (pH = 7.4): 1.6623261
• Log P: 1.6623262
• Molar Refractivity: 96.6925 cm^3
• Polarizability: 36.53459 Å^3
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.99
• LOG S: -3.55
• Polar Surface Area: 81.6 Å^2
• Rotatable Bonds: 2