3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 636522
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(16-12-6-1-2-9-15(12)22-19-16)20-11-5-8-14(20)13-7-3-4-10-18-13/h3-4,7,10,14H,1-2,5-6,8-9,11H2
• InChIKey: FNEUEYNCWKEVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4297464
• LogD (pH = 7.4): 2.4438255
• Log P: 2.444008
• Molar Refractivity: 82.7333 cm^3
• Polarizability: 30.984173 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -0.5
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2