2-[(2-fluorophenyl)methyl]-6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 819124
• Molecular Formular: C24H22FN5O2
• Molecular Mass: 431.4621832
• Monoisotopic Mass: 431.17575319
• SMILES: n1c(oc2c1ccc(C(=O)N1CCN(c3ncccn3)CCC1)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H22FN5O2/c25-19-6-2-1-5-17(19)16-22-28-20-8-7-18(15-21(20)32-22)23(31)29-11-4-12-30(14-13-29)24-26-9-3-10-27-24/h1-3,5-10,15H,4,11-14,16H2
• InChIKey: IZXVQVXKGMYFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methyl]-6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[(2-fluorophenyl)methyl]-6-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-fluorobenzyl)-6-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2692542
• LogD (pH = 7.4): 3.271412
• Log P: 3.2714396
• Molar Refractivity: 118.9982 cm^3
• Polarizability: 45.101063 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.57
• LOG S: -5.27
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4