3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(2-methoxyphenyl)urea

• ChemBase ID: 686758
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(Nc1c(OC)cccc1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-12-6-5-10-16(18)21-20(23)22-17-11-7-13-19(17)25-14-15-8-3-2-4-9-15/h2-6,8-10,12,17,19H,7,11,13-14H2,1H3,(H2,21,22,23)/t17-,19-/m1/s1
• InChIKey: CAVPMSRZDRRRJC-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5908132
• LogD (pH = 7.4): 3.5908024
• Log P: 3.5908134
• Molar Refractivity: 98.0961 cm^3
• Polarizability: 37.621967 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -4.81
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6