N-ethyl-2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide

• ChemBase ID: 370777
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)NCC)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-4-21-18(24)13-22-10-9-19(25)23(17(12-22)14(2)3)11-15-5-7-16(20)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: HPSBPTJQGBZEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}acetamide
• Synonyms: N-ethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19625661
• LogD (pH = 7.4): 1.6221089
• Log P: 1.79682
• Molar Refractivity: 96.2142 cm^3
• Polarizability: 37.147636 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6