1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase ID: 865963
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: n1c(onc1CNC(=O)Nc1c2c(nccc2)c(cc1)Cl)C1CCCC1
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H18ClN5O2/c19-13-7-8-14(12-6-3-9-20-16(12)13)22-18(25)21-10-15-23-17(26-24-15)11-4-1-2-5-11/h3,6-9,11H,1-2,4-5,10H2,(H2,21,22,25)
• InChIKey: XQFPMABYDQLZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC Traditional name: 1-(8-chloroquinolin-5-yl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea
• Synonyms: N-(8-chloroquinolin-5-yl)-N'-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7665985
• LogD (pH = 7.4): 3.7671416
• Log P: 3.7671504
• Molar Refractivity: 99.0018 cm^3
• Polarizability: 37.971836 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -4.07
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 4