1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 342940
• Molecular Formular: C27H32FN5O3
• Molecular Mass: 493.5730832
• Monoisotopic Mass: 493.24891813
• SMILES: N1(C(=O)CN(C(=O)CCc2nc3c([nH]2)ccc(c3)F)CC(C1)OCc1ccncc1)C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H32FN5O3/c28-20-6-7-23-24(14-20)31-25(30-23)8-9-26(34)32-15-22(36-18-19-10-12-29-13-11-19)16-33(27(35)17-32)21-4-2-1-3-5-21/h6-7,10-14,21-22H,1-5,8-9,15-18H2,(H,30,31)
• InChIKey: DPNZIFFLAXEUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9146657
• LogD (pH = 7.4): 2.2506645
• Log P: 2.2562735
• Molar Refractivity: 132.0493 cm^3
• Polarizability: 52.2739 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -5.11
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7