1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 586263
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H18ClN3O2/c21-16-6-4-15(5-7-16)20-17-13-24(11-9-18(17)26-23-20)19(25)8-3-14-2-1-10-22-12-14/h1-2,4-7,10,12H,3,8-9,11,13H2
• InChIKey: NVBNOFXWHZRFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-(4-chlorophenyl)-5-[3-(3-pyridinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.843715
• LogD (pH = 7.4): 2.9343047
• Log P: 2.935627
• Molar Refractivity: 100.3464 cm^3
• Polarizability: 39.343594 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -4.33
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4