1-[(1R,2R)-2-(benzyloxy)cyclohexyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase ID: 829413
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCCC1)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)N[C@@H]1CCCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H24N2O4/c25-21-18-11-10-17(12-16(18)14-28-21)23-22(26)24-19-8-4-5-9-20(19)27-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,19-20H,4-5,8-9,13-14H2,(H2,23,24,26)/t19-,20-/m1/s1
• InChIKey: LDHYVDIDBKHJEQ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-2-(benzyloxy)cyclohexyl]-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC Traditional name: 1-[(1R,2R)-2-(benzyloxy)cyclohexyl]-3-(1-oxo-3H-2-benzofuran-5-yl)urea
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclohexyl]-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.692289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7477574
• LogD (pH = 7.4): 3.7477555
• Log P: 3.7477574
• Molar Refractivity: 106.8138 cm^3
• Polarizability: 40.635815 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -4.99
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5