4-(2-methylpropyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 606145
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1cccs1)C
• InChI: InChI=1S/C17H21NO2S/c1-12(2)10-18-5-6-20-17-14(11-18)8-13(9-15(17)19)16-4-3-7-21-16/h3-4,7-9,12,19H,5-6,10-11H2,1-2H3
• InChIKey: KUIMSAPCONXTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2-methylpropyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-isobutyl-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.529881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6481789
• LogD (pH = 7.4): 3.3805842
• Log P: 3.8055317
• Molar Refractivity: 86.8461 cm^3
• Polarizability: 34.905422 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -3.61
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2