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

• ChemBase ID: 370173
• Molecular Formular: C19H30FN3O
• Molecular Mass: 335.4594032
• Monoisotopic Mass: 335.23729082
• SMILES: N1(C(CN(CC(=O)N(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CC(=O)N(C)C)C
• InChI: InChI=1S/C19H30FN3O/c1-15(2)18-13-22(14-19(24)21(3)4)10-5-11-23(18)12-16-6-8-17(20)9-7-16/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: ZJXZLLIUMSOMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8973399
• LogD (pH = 7.4): 0.8031386
• Log P: 2.3868868
• Molar Refractivity: 96.8472 cm^3
• Polarizability: 37.446808 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.73
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5