1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

• ChemBase ID: 581751
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(26-13-6-1-2-7-14-26)18-11-8-12-19(15-18)24-23(28)25-21-16-20(21)17-9-4-3-5-10-17/h3-5,8-12,15,20-21H,1-2,6-7,13-14,16H2,(H2,24,25,28)/t20-,21+/m0/s1
• InChIKey: PQQDFQJIXIXPJD-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• IUPAC Traditional name: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• Synonyms: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[(1R*,2S*)-2-phenylcyclopropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190546
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.658355
• LogD (pH = 7.4): 3.6583545
• Log P: 3.6583552
• Molar Refractivity: 111.887 cm^3
• Polarizability: 42.04123 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -4.61
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4