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

• ChemBase ID: 540705
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1cccc(c1)F)(O)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-21(25,15-23(2)3)18-7-8-20-17(12-18)14-24(9-10-26-20)13-16-5-4-6-19(22)11-16/h4-8,11-12,25H,9-10,13-15H2,1-3H3
• InChIKey: WLXRCCRMLJNSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3120375
• LogD (pH = 7.4): 1.5508872
• Log P: 3.04426
• Molar Refractivity: 103.0673 cm^3
• Polarizability: 39.75085 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: 3.3
• LOG S: -2.57
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4