1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 727900
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: N1(C(CN(C(=O)CCc2cc(no2)O)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1onc(c1)O)C
• InChI: InChI=1S/C21H28FN3O3/c1-15(2)19-14-25(21(27)9-8-18-12-20(26)23-28-18)11-3-10-24(19)13-16-4-6-17(22)7-5-16/h4-7,12,15,19H,3,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: APKLLLVLNCIWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.967224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4651054
• LogD (pH = 7.4): 1.9922023
• Log P: 1.9978173
• Molar Refractivity: 106.509 cm^3
• Polarizability: 40.301224 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -4.7
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6