N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase ID: 686120
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(C(=O)NCC)CN(Cc2cc(OCC(=C)C)ccc2)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H26N2O2/c1-4-19-18(21)16-8-9-20(12-16)11-15-6-5-7-17(10-15)22-13-14(2)3/h5-7,10,16H,2,4,8-9,11-13H2,1,3H3,(H,19,21)
• InChIKey: FCMFFHBCCFDUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84067297
• LogD (pH = 7.4): 0.80854815
• Log P: 2.2895732
• Molar Refractivity: 89.603 cm^3
• Polarizability: 34.869522 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.89
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7