3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 389882
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(c2nnco2)cccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1ccccc1c1ocnn1
• InChI: InChI=1S/C20H21N5O3/c26-20(23-18-9-2-1-8-17(18)19-24-22-14-28-19)25(13-16-7-5-11-27-16)12-15-6-3-4-10-21-15/h1-4,6,8-10,14,16H,5,7,11-13H2,(H,23,26)
• InChIKey: PIRWPCPMGHJNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-[2-(1,3,4-oxadiazol-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-[2-(1,3,4-oxadiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.966666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3202018
• LogD (pH = 7.4): 1.3375963
• Log P: 1.3378344
• Molar Refractivity: 115.6065 cm^3
• Polarizability: 39.61588 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -1.96
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6