1-[3-(2-methoxyphenyl)phenyl]-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 781290
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NCC[C@@H]1NCCC1
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C20H25N3O2/c1-25-19-10-3-2-9-18(19)15-6-4-7-17(14-15)23-20(24)22-13-11-16-8-5-12-21-16/h2-4,6-7,9-10,14,16,21H,5,8,11-13H2,1H3,(H2,22,23,24)/t16-/m1/s1
• InChIKey: FHEPMCGXCKCLIK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenyl)phenyl]-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-[3-(2-methoxyphenyl)phenyl]-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-(2'-methoxybiphenyl-3-yl)-N'-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421979
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48892602
• LogD (pH = 7.4): -0.39533603
• Log P: 2.7517617
• Molar Refractivity: 100.8948 cm^3
• Polarizability: 39.841286 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.93
• LOG S: -4.18
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6