1-(4-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 543592
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(C(=O)C)CCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H22FN3O3/c1-15(27)25-9-4-10-26(12-11-25)22(28)17-7-8-19-20(13-17)29-21(24-19)14-16-5-2-3-6-18(16)23/h2-3,5-8,13H,4,9-12,14H2,1H3
• InChIKey: GZEZAXGXHAUASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 6-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-2-(2-fluorobenzyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8519356
• LogD (pH = 7.4): 1.8519379
• Log P: 1.851938
• Molar Refractivity: 106.1606 cm^3
• Polarizability: 41.055668 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -2.91
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3