3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-1-(naphthalen-1-yl)urea

• ChemBase ID: 424959
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1c2c(ccc1)cccc2)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-22-12-14-8-5-10-16(14)19-18(21)20-17-11-4-7-13-6-2-3-9-15(13)17/h2-4,6-7,9,11,14,16H,5,8,10,12H2,1H3,(H2,19,20,21)/t14-,16-/m1/s1
• InChIKey: UVNMRISDUONBPG-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.856898
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0582428
• LogD (pH = 7.4): 3.0582414
• Log P: 3.0582428
• Molar Refractivity: 88.4105 cm^3
• Polarizability: 34.879875 Å^3
• Polar Surface Area: 50.36 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: 3.26
• LOG S: -4.16
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4