3-ethyl-3-(oxan-2-ylmethyl)-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase ID: 851332
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(15-19-6-3-4-13-25-19)20(24)22-16-8-10-17(11-9-16)26-18-7-5-12-21-14-18/h5,7-12,14,19H,2-4,6,13,15H2,1H3,(H,22,24)
• InChIKey: NTWCRNUYPMUDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(oxan-2-ylmethyl)-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC Traditional name: 3-ethyl-3-(oxan-2-ylmethyl)-1-[4-(pyridin-3-yloxy)phenyl]urea
• Synonyms: N-ethyl-N'-[4-(pyridin-3-yloxy)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7800076
• LogD (pH = 7.4): 2.8267055
• Log P: 2.8273432
• Molar Refractivity: 101.0793 cm^3
• Polarizability: 38.626984 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.05
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6