6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 792080
• Molecular Formular: C19H18FN3OS
• Molecular Mass: 355.4291232
• Monoisotopic Mass: 355.11546143
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)c1cc2scnc2cc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C19H18FN3OS/c20-15-3-5-16(6-4-15)22-8-1-9-23(11-10-22)19(24)14-2-7-17-18(12-14)25-13-21-17/h2-7,12-13H,1,8-11H2
• InChIKey: YPVGQGGRVBWZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.328602
• LogD (pH = 7.4): 3.3520584
• Log P: 3.3523657
• Molar Refractivity: 97.6309 cm^3
• Polarizability: 37.328285 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.97
• LOG S: -3.47
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2