1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase ID: 409399
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(Cc2cc(C=C)ccc2)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C17H25N3O/c1-3-14-6-5-7-15(10-14)12-20-9-8-16(13-20)11-19-17(21)18-4-2/h3,5-7,10,16H,1,4,8-9,11-13H2,2H3,(H2,18,19,21)
• InChIKey: CKYLSTSYLOVMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC Traditional name: 1-({1-[(3-ethenylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• Synonyms: N-ethyl-N'-{[1-(3-vinylbenzyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.219196
• LogD (pH = 7.4): 0.37029684
• Log P: 1.9858963
• Molar Refractivity: 87.5528 cm^3
• Polarizability: 33.56691 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.86
• LOG S: -2.88
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6