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

• ChemBase ID: 365757
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: c12cc(C(CN(C)C)(O)C)ccc2OCCN(C1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(CN(C)C)(O)C
• InChI: InChI=1S/C23H32N2O3/c1-5-27-21-8-6-7-18(13-21)15-25-11-12-28-22-10-9-20(14-19(22)16-25)23(2,26)17-24(3)4/h6-10,13-14,26H,5,11-12,15-17H2,1-4H3
• InChIKey: RONCRQGRFZZEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5608405
• LogD (pH = 7.4): 1.5278277
• Log P: 3.1006947
• Molar Refractivity: 114.0627 cm^3
• Polarizability: 44.4731 Å^3
• Polar Surface Area: 45.17 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: 3.61
• LOG S: -2.69
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4