3-{2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 684942
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCCC1c1ccccn1)cccc2
• InChI: InChI=1S/C18H19N3O2/c22-18-21(16-7-1-2-9-17(16)23-18)13-12-20-11-5-8-15(20)14-6-3-4-10-19-14/h1-4,6-7,9-10,15H,5,8,11-13H2
• InChIKey: QAKATWOHQHBJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-[2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.57393485
• LogD (pH = 7.4): 2.143571
• Log P: 2.4203634
• Molar Refractivity: 86.619 cm^3
• Polarizability: 33.84388 Å^3
• Polar Surface Area: 45.67 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: 2.05
• LOG S: -0.9
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4