2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-3-amine

• ChemBase ID: 671098
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c(ccs1)N
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1sccc1N
• InChI: InChI=1S/C17H20FN3OS/c18-14-4-2-13(3-5-14)12-20-7-1-8-21(10-9-20)17(22)16-15(19)6-11-23-16/h2-6,11H,1,7-10,12,19H2
• InChIKey: WWVMPKMCWOWASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-3-amine
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}thiophen-3-amine
• Synonyms: (2-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2141353
• LogD (pH = 7.4): 2.6165278
• Log P: 2.779448
• Molar Refractivity: 92.2646 cm^3
• Polarizability: 34.069653 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.63
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3