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

• ChemBase ID: 318783
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: C1(C(=O)N2Cc3c(noc3CC2)c2c3c(ccc2)cccc3)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c22-19(25)21(9-10-21)20(26)24-11-8-17-16(12-24)18(23-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H2,22,25)
• InChIKey: KHOAZPKNPUFCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9803833
• LogD (pH = 7.4): 1.9803834
• Log P: 1.9803834
• Molar Refractivity: 100.2654 cm^3
• Polarizability: 40.460655 Å^3
• Polar Surface Area: 89.43 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: 1.37
• LOG S: -2.86
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 3