3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 690630
• Molecular Formular: C19H17ClN4O2
• Molecular Mass: 368.81688
• Monoisotopic Mass: 368.10400348
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)NC)C1)c1ccc(cc1)Cl
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN4O2/c1-21-18-14(3-2-9-22-18)19(25)24-10-8-16-15(11-24)17(23-26-16)12-4-6-13(20)7-5-12/h2-7,9H,8,10-11H2,1H3,(H,21,22)
• InChIKey: CXVLCSCYYDVDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 3-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.856628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0117624
• LogD (pH = 7.4): 3.224536
• Log P: 3.2281284
• Molar Refractivity: 102.2013 cm^3
• Polarizability: 38.43721 Å^3
• Polar Surface Area: 71.26 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: 2.65
• LOG S: -4.15
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3