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

• ChemBase ID: 723657
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C(=O)(Nc1cc(OCCOC)ccc1)NCC[C@@H]1NCCC1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C16H25N3O3/c1-21-10-11-22-15-6-2-4-14(12-15)19-16(20)18-9-7-13-5-3-8-17-13/h2,4,6,12-13,17H,3,5,7-11H2,1H3,(H2,18,19,20)/t13-/m1/s1
• InChIKey: IYVNDBWQQQMYHV-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1831267
• LogD (pH = 7.4): -2.08952
• Log P: 0.958518
• Molar Refractivity: 86.8021 cm^3
• Polarizability: 33.24824 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -2.63
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 8