3-(2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 566472
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1c(onc1c1ccncc1)C1N(CCn2c(=O)oc3c2cccc3)CCC1
• Canonical SMILES: O=c1oc2c(n1CCN1CCCC1c1onc(n1)c1ccncc1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-20-25(15-4-1-2-6-17(15)27-20)13-12-24-11-3-5-16(24)19-22-18(23-28-19)14-7-9-21-10-8-14/h1-2,4,6-10,16H,3,5,11-13H2
• InChIKey: PKXVOLCVDLAUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.77894145
• LogD (pH = 7.4): 2.2522385
• Log P: 2.452842
• Molar Refractivity: 112.4954 cm^3
• Polarizability: 39.254204 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.58
• LOG S: -3.15
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5