6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase ID: 385351
• Molecular Formular: C20H26FN5O3
• Molecular Mass: 403.4505432
• Monoisotopic Mass: 403.20196794
• SMILES: N1(C(=O)Cn2ncnc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H26FN5O3/c1-15(2)7-24-8-18(29-12-16-4-3-5-17(21)6-16)9-25(10-19(24)27)20(28)11-26-14-22-13-23-26/h3-6,13-15,18H,7-12H2,1-2H3
• InChIKey: NRNSPXBCFLXOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443907
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9039121
• LogD (pH = 7.4): 0.9041141
• Log P: 0.90411675
• Molar Refractivity: 116.8538 cm^3
• Polarizability: 40.073456 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.9
• LOG S: -1.74
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6