3-[4-(furan-2-yl)butan-2-yl]-1-(6-methylpyridin-3-yl)urea

• ChemBase ID: 404631
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: C(=O)(Nc1cnc(cc1)C)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(nc1)C)CCc1ccco1
• InChI: InChI=1S/C15H19N3O2/c1-11-5-7-13(10-16-11)18-15(19)17-12(2)6-8-14-4-3-9-20-14/h3-5,7,9-10,12H,6,8H2,1-2H3,(H2,17,18,19)
• InChIKey: MVTBCTYKDRRIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(furan-2-yl)butan-2-yl]-1-(6-methylpyridin-3-yl)urea
• IUPAC Traditional name: 3-[4-(furan-2-yl)butan-2-yl]-1-(6-methylpyridin-3-yl)urea
• Synonyms: N-[3-(2-furyl)-1-methylpropyl]-N'-(6-methylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6887879
• LogD (pH = 7.4): 1.7918962
• Log P: 1.7934016
• Molar Refractivity: 77.8613 cm^3
• Polarizability: 29.198008 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -3.53
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5