1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 331156
• Molecular Formular: C18H26FN3O2S
• Molecular Mass: 367.4813432
• Monoisotopic Mass: 367.17297631
• SMILES: S(=O)(=O)(N1CCN(C/C=C/c2ccc(F)cc2)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H26FN3O2S/c19-18-8-6-17(7-9-18)5-3-10-20-11-4-14-22(16-15-20)25(23,24)21-12-1-2-13-21/h3,5-9H,1-2,4,10-16H2/b5-3+
• InChIKey: KVQYQHJGAVIMCZ-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38178644
• LogD (pH = 7.4): 1.5975411
• Log P: 1.6933678
• Molar Refractivity: 100.0325 cm^3
• Polarizability: 38.82916 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -1.93
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3