3-(2-methyl-1-benzofuran-7-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 513364
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12oc(cc1cccc2NC(=O)N[C@@H]1CC[C@H](CC1)O)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C16H20N2O3/c1-10-9-11-3-2-4-14(15(11)21-10)18-16(20)17-12-5-7-13(19)8-6-12/h2-4,9,12-13,19H,5-8H2,1H3,(H2,17,18,20)/t12-,13-
• InChIKey: WUNUVQYGMQPHBJ-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1-benzofuran-7-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(2-methyl-1-benzofuran-7-yl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: N-(trans-4-hydroxycyclohexyl)-N'-(2-methyl-1-benzofuran-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.563545
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.872323
• LogD (pH = 7.4): 1.8722951
• Log P: 1.8723234
• Molar Refractivity: 81.1689 cm^3
• Polarizability: 31.5823 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.37
• LOG S: -3.33
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2