4-(3-hydroxypropyl)-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 477030
• Molecular Formular: C24H23NO4S
• Molecular Mass: 421.50872
• Monoisotopic Mass: 421.13477922
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)CCCO)cccc3
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C24H23NO4S/c26-11-4-9-25-10-12-28-23-17(15-25)13-16(14-19(23)27)18-5-3-8-22-24(18)29-20-6-1-2-7-21(20)30-22/h1-3,5-8,13-14,26-27H,4,9-12,15H2
• InChIKey: DHINJOQAJFCDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypropyl)-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(3-hydroxypropyl)-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-hydroxypropyl)-7-phenoxathiin-4-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.58075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1878378
• LogD (pH = 7.4): 3.7442281
• Log P: 4.014755
• Molar Refractivity: 120.2366 cm^3
• Polarizability: 47.673656 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.86
• LOG S: -4.56
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4