2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 470121
• Molecular Formular: C22H30FN3O2
• Molecular Mass: 387.4909032
• Monoisotopic Mass: 387.23220544
• SMILES: c1(CC(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H30FN3O2/c1-15(2)21-14-26(22(27)12-20-16(3)24-28-17(20)4)11-5-10-25(21)13-18-6-8-19(23)9-7-18/h6-9,15,21H,5,10-14H2,1-4H3
• InChIKey: WTZIWENLSGGYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• Synonyms: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.3233 cm^3
• Polarizability: 41.35221 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41305608
• LogD (pH = 7.4): 2.186997
• Log P: 3.0252051

供应商提供(Chembridge)

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.94