(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 835981
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c12CN(Cc3cc(c(cc3)OC)COCC)CCOc1ccc(c2)CO
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C21H27NO4/c1-3-25-15-19-10-16(4-6-20(19)24-2)12-22-8-9-26-21-7-5-17(14-23)11-18(21)13-22/h4-7,10-11,23H,3,8-9,12-15H2,1-2H3
• InChIKey: HXTXHZVSSLQMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: (4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: {4-[3-(ethoxymethyl)-4-methoxybenzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0494109
• LogD (pH = 7.4): 2.4536636
• Log P: 2.6174831
• Molar Refractivity: 103.3023 cm^3
• Polarizability: 39.9377 Å^3
• Polar Surface Area: 51.16 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: 2.15
• LOG S: -2.63
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7