1-phenoxy-2-[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase ID: 493483
• Molecular Formular: C23H25NO3S
• Molecular Mass: 395.5145
• Monoisotopic Mass: 395.15551467
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1cscc1
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)Cc1cscc1)(COc1ccccc1)O
• InChI: InChI=1S/C23H25NO3S/c1-23(25,17-27-21-5-3-2-4-6-21)20-7-8-22-19(13-20)15-24(10-11-26-22)14-18-9-12-28-16-18/h2-9,12-13,16,25H,10-11,14-15,17H2,1H3
• InChIKey: NUTTXNHYSTZIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxy-2-[4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol
• IUPAC Traditional name: 1-phenoxy-2-[4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-ol
• Synonyms: 1-phenoxy-2-[4-(3-thienylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.653279
• LogD (pH = 7.4): 4.113488
• Log P: 4.307405
• Molar Refractivity: 112.4898 cm^3
• Polarizability: 43.813282 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -4.91
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6