1-[3-(benzyloxy)phenyl]-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea

• ChemBase ID: 368524
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-15-17-9-5-12-20(17)23-21(24)22-18-10-6-11-19(13-18)26-14-16-7-3-2-4-8-16/h2-4,6-8,10-11,13,17,20H,5,9,12,14-15H2,1H3,(H2,22,23,24)/t17-,20-/m1/s1
• InChIKey: FNAZLDCPXVCCOO-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• Synonyms: N-[3-(benzyloxy)phenyl]-N'-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.133406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.635568
• LogD (pH = 7.4): 3.6355672
• Log P: 3.635568
• Molar Refractivity: 103.0361 cm^3
• Polarizability: 39.462044 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -5.12
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7