1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 507897
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(Nc1cnc(Cl)cc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-18(8-2-4-12-5-3-9-20-12)14(19)17-11-6-7-13(15)16-10-11/h6-7,10,12H,2-5,8-9H2,1H3,(H,17,19)
• InChIKey: WFWLLNTURLGECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N'-(6-chloropyridin-3-yl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9272213
• LogD (pH = 7.4): 1.927216
• Log P: 1.9272237
• Molar Refractivity: 80.865 cm^3
• Polarizability: 30.268543 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -2.88
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5