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

• ChemBase ID: 856392
• Molecular Formular: C23H19N3O3
• Molecular Mass: 385.41526
• Monoisotopic Mass: 385.14264148
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)OC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H19N3O3/c1-28-22-18(10-5-12-24-22)23(27)26-13-11-20-19(14-26)21(25-29-20)17-9-4-7-15-6-2-3-8-16(15)17/h2-10,12H,11,13-14H2,1H3
• InChIKey: VKGKNQQGYWBZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-methoxy-3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• Synonyms: 5-[(2-methoxy-3-pyridinyl)carbonyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3330474
• LogD (pH = 7.4): 3.3331103
• Log P: 3.3331113
• Molar Refractivity: 110.1161 cm^3
• Polarizability: 43.62973 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: 3.77
• LOG S: -4.92
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2