3-fluoro-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase ID: 476775
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: C(=O)(c1cc(C#N)cc(c1)F)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H18FN3OS/c19-16-10-14(12-20)9-15(11-16)18(23)22-5-2-4-21(6-7-22)13-17-3-1-8-24-17/h1,3,8-11H,2,4-7,13H2
• InChIKey: WCFRVPBEQYMFIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile
• IUPAC Traditional name: 3-fluoro-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]benzonitrile
• Synonyms: 3-fluoro-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.61719024
• LogD (pH = 7.4): 2.3271718
• Log P: 2.8144703
• Molar Refractivity: 93.2858 cm^3
• Polarizability: 34.769093 Å^3
• Polar Surface Area: 47.34 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: 1.52
• LOG S: -3.27
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3