3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase ID: 634337
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccccc1CCc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-18-23-24-19(27-18)14-25(2)20(26)22-17-10-5-4-8-15(17)11-12-16-9-6-7-13-21-16/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: GIZXXSWKBYCCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.458616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7958013
• LogD (pH = 7.4): 2.113772
• Log P: 2.1200488
• Molar Refractivity: 105.0814 cm^3
• Polarizability: 38.724483 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -2.44
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 7