2-cyclopropyl-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 577579
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(nc2c(o1)cc(C(=O)NC(Cc1cnccc1)C)cc2)C1CC1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O2/c1-12(9-13-3-2-8-20-11-13)21-18(23)15-6-7-16-17(10-15)24-19(22-16)14-4-5-14/h2-3,6-8,10-12,14H,4-5,9H2,1H3,(H,21,23)
• InChIKey: VJKZVNLNALXQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.555315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4185283
• LogD (pH = 7.4): 2.5077796
• Log P: 2.5090797
• Molar Refractivity: 90.1676 cm^3
• Polarizability: 35.594543 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -4.52
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5