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

• ChemBase ID: 551777
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1ccc(cc1)C
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)C)(O)C)C
• InChI: InChI=1S/C22H30N2O2/c1-17-5-7-18(8-6-17)14-24-11-12-26-21-10-9-20(13-19(21)15-24)22(2,25)16-23(3)4/h5-10,13,25H,11-12,14-16H2,1-4H3
• InChIKey: ZYWQLXCLANNQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-2-ol
• IUPAC Traditional name: 1-(dimethylamino)-2-{4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-2-ol
• Synonyms: 1-(dimethylamino)-2-[4-(4-methylbenzyl)-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): -1.5752378
• LogD (pH = 7.4): 1.7013619
• Log P: 3.4149795
• Molar Refractivity: 107.8921 cm^3
• Polarizability: 41.8962 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: 3.66
• LOG S: -2.77
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4