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

• ChemBase ID: 361874
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1C)C)(O)C)C
• InChI: InChI=1S/C23H32N2O2/c1-17-6-7-19(18(2)12-17)14-25-10-11-27-22-9-8-21(13-20(22)15-25)23(3,26)16-24(4)5/h6-9,12-13,26H,10-11,14-16H2,1-5H3
• InChIKey: PNMRZXQVMAFTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[(2,4-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[(2,4-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-[4-(2,4-dimethylbenzyl)-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): -1.2994161
• LogD (pH = 7.4): 2.0708084
• Log P: 3.9284008
• Molar Refractivity: 112.9333 cm^3
• Polarizability: 43.662514 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: 4.11
• LOG S: -3.0
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4