3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 320886
• Molecular Formular: C17H21FN4OS
• Molecular Mass: 348.4382432
• Monoisotopic Mass: 348.14201053
• SMILES: n1c(scc1CCC(=O)N1CCN(c2ccc(cc2)F)CCC1)N
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H21FN4OS/c18-13-2-5-15(6-3-13)21-8-1-9-22(11-10-21)16(23)7-4-14-12-24-17(19)20-14/h2-3,5-6,12H,1,4,7-11H2,(H2,19,20)
• InChIKey: LOAANFZRTITESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 4-{3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9400469
• LogD (pH = 7.4): 2.0237703
• Log P: 2.0249066
• Molar Refractivity: 94.1709 cm^3
• Polarizability: 34.893867 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -3.32
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4