3-(2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 395525
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCC(C1)c1ccnc(c1)c1ccncc1)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-23-27(21-3-1-2-4-22(21)29-23)14-13-26-12-8-19(16-26)18-7-11-25-20(15-18)17-5-9-24-10-6-17/h1-7,9-11,15,19H,8,12-14,16H2
• InChIKey: SIXXJIZDEFSWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28835726
• LogD (pH = 7.4): 1.4836006
• Log P: 2.7166424
• Molar Refractivity: 109.9572 cm^3
• Polarizability: 43.834255 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.63
• LOG S: -3.25
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5