1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea

• ChemBase ID: 576452
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(N1CCCCCC1)c1cc(NC(=O)N[C@H]2c3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(N[C@@H]1CCc2c1cccc2)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H27N3O2/c27-22(26-14-5-1-2-6-15-26)18-9-7-10-19(16-18)24-23(28)25-21-13-12-17-8-3-4-11-20(17)21/h3-4,7-11,16,21H,1-2,5-6,12-15H2,(H2,24,25,28)/t21-/m1/s1
• InChIKey: VKGFJSVPAPDLBM-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[(1R)-2,3-dihydro-1H-inden-1-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.962711
• LogD (pH = 7.4): 3.9627106
• Log P: 3.9627113
• Molar Refractivity: 112.3026 cm^3
• Polarizability: 42.03645 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.47
• LOG S: -4.92
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3