methyl 4-({2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamido}methyl)benzoate

• ChemBase ID: 852463
• Molecular Formular: C26H25FN2O4
• Molecular Mass: 448.4861032
• Monoisotopic Mass: 448.17983551
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1ccc(C(=O)OC)cc1)cccc2)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C26H25FN2O4/c1-32-26(31)19-12-10-18(11-13-19)14-28-25(30)17-29-15-20-6-2-5-9-23(20)33-24(16-29)21-7-3-4-8-22(21)27/h2-13,24H,14-17H2,1H3,(H,28,30)
• InChIKey: FSGKFVDRLDUJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamido}methyl)benzoate
• Synonyms: methyl 4-[({[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3278966
• LogD (pH = 7.4): 4.10637
• Log P: 4.1350555
• Molar Refractivity: 123.0355 cm^3
• Polarizability: 47.314323 Å^3
• Polar Surface Area: 67.87 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: 4.76
• LOG S: -5.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6