N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide

• ChemBase ID: 330715
• Molecular Formular: C27H26F2N4O2
• Molecular Mass: 476.5177464
• Monoisotopic Mass: 476.20238253
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F)C
• InChI: InChI=1S/C27H26F2N4O2/c1-32(17-26-30-22-11-10-19(28)14-23(22)31-26)27(34)12-13-33-15-18-6-2-5-9-24(18)35-25(16-33)20-7-3-4-8-21(20)29/h2-11,14,25H,12-13,15-17H2,1H3,(H,30,31)
• InChIKey: PSWYWPLEYDBSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4863231
• LogD (pH = 7.4): 3.3663902
• Log P: 4.0943937
• Molar Refractivity: 129.0602 cm^3
• Polarizability: 50.540916 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -5.84
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6