2-{4-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(dimethylamino)propan-2-ol

• ChemBase ID: 340148
• Molecular Formular: C21H26F2N2O2
• Molecular Mass: 376.4401464
• Monoisotopic Mass: 376.19623452
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(c(c1)F)F)(O)C)C
• InChI: InChI=1S/C21H26F2N2O2/c1-21(26,14-24(2)3)17-5-7-20-16(11-17)13-25(8-9-27-20)12-15-4-6-18(22)19(23)10-15/h4-7,10-11,26H,8-9,12-14H2,1-3H3
• InChIKey: WQJTYYWMSZFEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-(dimethylamino)propan-2-ol
• IUPAC Traditional name: 2-{4-[(3,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-(dimethylamino)propan-2-ol
• Synonyms: 2-[4-(3,4-difluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-(dimethylamino)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6565584
• LogD (pH = 7.4): 1.7566137
• Log P: 3.186962
• Molar Refractivity: 103.2837 cm^3
• Polarizability: 39.419994 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -2.9
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4