1-[(3-fluorophenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 427197
• Molecular Formular: C20H27FN4S
• Molecular Mass: 374.5185832
• Monoisotopic Mass: 374.1940461
• SMILES: c1(ncc(s1)CN1CCN(Cc2cc(F)ccc2)CCC1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H27FN4S/c21-18-6-3-5-17(13-18)15-23-7-4-8-24(12-11-23)16-19-14-22-20(26-19)25-9-1-2-10-25/h3,5-6,13-14H,1-2,4,7-12,15-16H2
• InChIKey: BRFCZONLUXTVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(3-fluorobenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8848193
• LogD (pH = 7.4): 2.6742272
• Log P: 3.6782205
• Molar Refractivity: 106.7806 cm^3
• Polarizability: 40.331585 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.4
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5