1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 461942
• Molecular Formular: C17H21FN2S
• Molecular Mass: 304.4254432
• Monoisotopic Mass: 304.1409479
• SMILES: c1(cscc1)CN1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C17H21FN2S/c18-17-5-2-1-4-16(17)13-20-8-3-7-19(9-10-20)12-15-6-11-21-14-15/h1-2,4-6,11,14H,3,7-10,12-13H2
• InChIKey: OWSDXCGSCLTNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2-fluorobenzyl)-4-(3-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39639512
• LogD (pH = 7.4): 2.132622
• Log P: 3.469339
• Molar Refractivity: 87.451 cm^3
• Polarizability: 33.428448 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -2.87
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4