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

• ChemBase ID: 496497
• Molecular Formular: C20H32FN3O
• Molecular Mass: 349.4859832
• Monoisotopic Mass: 349.25294088
• SMILES: N1(C(CN(CCC(=O)NCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H32FN3O/c1-4-22-20(25)10-13-23-11-5-12-24(19(15-23)16(2)3)14-17-6-8-18(21)9-7-17/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,22,25)
• InChIKey: MAGOHTCSJLHUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.133713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1444354
• LogD (pH = 7.4): 0.1609042
• Log P: 2.7570314
• Molar Refractivity: 101.3985 cm^3
• Polarizability: 39.288303 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -4.03
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7