1-(3-chloro-2-ethoxyphenyl)-3-{2-[(2R)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 436886
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)OCC)NCC[C@@H]1NCCC1
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C15H22ClN3O2/c1-2-21-14-12(16)6-3-7-13(14)19-15(20)18-10-8-11-5-4-9-17-11/h3,6-7,11,17H,2,4-5,8-10H2,1H3,(H2,18,19,20)/t11-/m1/s1
• InChIKey: FBZJHTUEGZAKFG-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.935271
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1752867
• LogD (pH = 7.4): -1.080938
• Log P: 1.6360095
• Molar Refractivity: 85.312 cm^3
• Polarizability: 32.613632 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: 2.95
• LOG S: -3.99
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6