1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 784548
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-18-20(23-13-28-18)21(27)24-10-9-19(26)25(17(12-24)14(2)3)11-15-5-7-16(22)8-6-15/h5-8,13-14,17H,4,9-12H2,1-3H3
• InChIKey: MTCZKSVMVZODLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6761894
• LogD (pH = 7.4): 2.6761897
• Log P: 2.6761897
• Molar Refractivity: 103.6149 cm^3
• Polarizability: 39.12128 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.52
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5