3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 341752
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C20H30N2O5/c1-22(14-20(15-23)8-11-25-12-9-20)19(24)21-16-4-6-17(7-5-16)27-13-18-3-2-10-26-18/h4-7,18,23H,2-3,8-15H2,1H3,(H,21,24)
• InChIKey: KUBNZLNAGKKHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1046971
• LogD (pH = 7.4): 1.104697
• Log P: 1.1046971
• Molar Refractivity: 103.5753 cm^3
• Polarizability: 39.69914 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.5
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7