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

• ChemBase ID: 403606
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(N(CC1OCCCC1)CC)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)Oc1cccc(c1)OC)CC1CCCCO1
• InChI: InChI=1S/C22H28N2O4/c1-3-24(16-21-7-4-5-14-27-21)22(25)23-17-10-12-18(13-11-17)28-20-9-6-8-19(15-20)26-2/h6,8-13,15,21H,3-5,7,14,16H2,1-2H3,(H,23,25)
• InChIKey: VEUXRBZPQSRDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8873444
• LogD (pH = 7.4): 3.8873441
• Log P: 3.8873444
• Molar Refractivity: 109.6994 cm^3
• Polarizability: 42.04132 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.5
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7