1-(8-chloroquinolin-5-yl)-3-(oxolan-2-ylmethyl)urea

• ChemBase ID: 367957
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: c12c(NC(=O)NCC3OCCC3)ccc(c1nccc2)Cl
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NCC1CCCO1
• InChI: InChI=1S/C15H16ClN3O2/c16-12-5-6-13(11-4-1-7-17-14(11)12)19-15(20)18-9-10-3-2-8-21-10/h1,4-7,10H,2-3,8-9H2,(H2,18,19,20)
• InChIKey: YEBQNTZDNTUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-chloroquinolin-5-yl)-3-(oxolan-2-ylmethyl)urea
• IUPAC Traditional name: 1-(8-chloroquinolin-5-yl)-3-(oxolan-2-ylmethyl)urea
• Synonyms: N-(8-chloroquinolin-5-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7891035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2808201
• LogD (pH = 7.4): 2.2813663
• Log P: 2.2813752
• Molar Refractivity: 81.4752 cm^3
• Polarizability: 32.17798 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -2.58
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3