4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 767455
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)NCc2occc2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H28FN3O2/c1-16(2)20-15-25(21(26)23-13-19-5-3-12-27-19)11-4-10-24(20)14-17-6-8-18(22)9-7-17/h3,5-9,12,16,20H,4,10-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: HRVDUOJPVVGGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-isopropyl-1,4-diazepane-1-carboxamide
• Synonyms: 4-(4-fluorobenzyl)-N-(2-furylmethyl)-3-isopropyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5182441
• LogD (pH = 7.4): 2.2923057
• Log P: 3.1702387
• Molar Refractivity: 103.9951 cm^3
• Polarizability: 39.842213 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -5.0
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5