1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 755465
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c2c(ccc1)CCC2
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C16H22N2O3/c1-2-18(14-9-21-10-15(14)19)16(20)17-13-8-4-6-11-5-3-7-12(11)13/h4,6,8,14-15,19H,2-3,5,7,9-10H2,1H3,(H,17,20)/t14-,15-/m0/s1
• InChIKey: XDDPCEYDMOCBGV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N'-(2,3-dihydro-1H-inden-4-yl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.27283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.900188
• LogD (pH = 7.4): 1.9001874
• Log P: 1.900188
• Molar Refractivity: 81.7281 cm^3
• Polarizability: 30.788948 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -2.79
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3