4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 832238
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(CN(C(=O)c2cnc(cc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)18-7-4-16(3)24-12-18)11-10-21(27)26(20)13-17-5-8-19(23)9-6-17/h4-9,12,15,20H,10-11,13-14H2,1-3H3
• InChIKey: VVDHFKTYCCLQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(6-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-[(6-methylpyridin-3-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Log P: 2.540062
• Molar Refractivity: 106.0384 cm^3
• Polarizability: 40.341576 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5113866
• LogD (pH = 7.4): 2.5396879

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -3.83
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0