2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase ID: 582887
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: n1(nc(cc1C)C)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C24H27FN4O2/c1-17-13-18(2)29(27-17)16-24(30)26-11-12-28-14-19-7-3-6-10-22(19)31-23(15-28)20-8-4-5-9-21(20)25/h3-10,13,23H,11-12,14-16H2,1-2H3,(H,26,30)
• InChIKey: ZJWGUFVCRYBRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.579247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.564777
• LogD (pH = 7.4): 2.851584
• Log P: 2.9676178
• Molar Refractivity: 129.1312 cm^3
• Polarizability: 45.06934 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -5.55
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6