5-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-benzothiazole

• ChemBase ID: 629568
• Molecular Formular: C20H20FN3OS
• Molecular Mass: 369.4557032
• Monoisotopic Mass: 369.1311115
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)c1cc2ncsc2cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H20FN3OS/c21-17-5-2-15(3-6-17)13-23-8-1-9-24(11-10-23)20(25)16-4-7-19-18(12-16)22-14-26-19/h2-7,12,14H,1,8-11,13H2
• InChIKey: QRLFSUGUCQOBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 5-{4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,3-benzothiazole
• Synonyms: 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5184524
• LogD (pH = 7.4): 2.9868526
• Log P: 3.1857185
• Molar Refractivity: 101.745 cm^3
• Polarizability: 39.544964 Å^3
• Polar Surface Area: 36.44 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: 2.05
• LOG S: -3.64
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3