1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase ID: 703074
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-24-15-6-4-14(5-7-15)19-18(22)20-17-11-23-10-13(17)9-16-8-12(2)21-25-16/h4-8,13,17H,3,9-11H2,1-2H3,(H2,19,20,22)/t13-,17+/m1/s1
• InChIKey: XDGBIPCSEQPHNC-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-3-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• Synonyms: N-(4-ethoxyphenyl)-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5191499
• LogD (pH = 7.4): 1.519155
• Log P: 1.5191551
• Molar Refractivity: 94.4937 cm^3
• Polarizability: 35.412758 Å^3
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -2.99
• Polar Surface Area: 85.62 Å^2
• Rotatable Bonds: 6