4-[(4-fluorophenyl)methyl]-1-[2-(methylamino)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 489947
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(CN(C(=O)CNC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)16-12-21(18(24)10-20-3)9-8-17(23)22(16)11-14-4-6-15(19)7-5-14/h4-7,13,16,20H,8-12H2,1-3H3
• InChIKey: JMXAXLNSFULRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-[2-(methylamino)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(N-methylglycyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6952441
• LogD (pH = 7.4): -0.14375792
• Log P: 1.2806402
• Molar Refractivity: 91.0676 cm^3
• Polarizability: 35.311417 Å^3
• Polar Surface Area: 52.65 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: 1.64
• LOG S: -3.05
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5