3-[3-(aminomethyl)phenyl]-1-(oxan-4-yl)urea

• ChemBase ID: 726214
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(Nc1cc(CN)ccc1)NC1CCOCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C13H19N3O2/c14-9-10-2-1-3-12(8-10)16-13(17)15-11-4-6-18-7-5-11/h1-3,8,11H,4-7,9,14H2,(H2,15,16,17)
• InChIKey: KBOUNTOUDKEIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)phenyl]-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-[3-(aminomethyl)phenyl]-1-(oxan-4-yl)urea
• Synonyms: N-[3-(aminomethyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.47701
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7432864
• LogD (pH = 7.4): -1.5109328
• Log P: 0.18804125
• Molar Refractivity: 71.4433 cm^3
• Polarizability: 27.038465 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.14
• LOG S: -2.45
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3