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

• ChemBase ID: 460233
• Molecular Formular: C20H30FN3O2
• Molecular Mass: 363.4695032
• Monoisotopic Mass: 363.23220544
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)N(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N(C)C)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O2/c1-15(2)18-14-23(11-9-19(25)22(3)4)12-10-20(26)24(18)13-16-5-7-17(21)8-6-16/h5-8,15,18H,9-14H2,1-4H3
• InChIKey: GJHSMOSOIXSOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1871318
• LogD (pH = 7.4): 0.4879193
• Log P: 1.9007009
• Molar Refractivity: 101.0617 cm^3
• Polarizability: 38.984745 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.63
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6