3-[2-(2-methoxyphenoxy)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase ID: 476830
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(Nc1c(Oc2c(OC)cccc2)cccc1)N(CC1OCCCC1)C
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C21H26N2O4/c1-23(15-16-9-7-8-14-26-16)21(24)22-17-10-3-4-11-18(17)27-20-13-6-5-12-19(20)25-2/h3-6,10-13,16H,7-9,14-15H2,1-2H3,(H,22,24)
• InChIKey: QMDRAILHYHXDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methoxyphenoxy)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC Traditional name: 3-[2-(2-methoxyphenoxy)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
• Synonyms: N'-[2-(2-methoxyphenoxy)phenyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5305362
• LogD (pH = 7.4): 3.5305185
• Log P: 3.5305364
• Molar Refractivity: 104.9508 cm^3
• Polarizability: 40.204628 Å^3
• Polar Surface Area: 60.03 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: 2.23
• LOG S: -3.81
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6