2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol

• ChemBase ID: 759970
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C17H21NO3S/c1-12-3-4-16(22-12)13-9-14-11-18(5-7-19)6-8-21-17(14)15(10-13)20-2/h3-4,9-10,19H,5-8,11H2,1-2H3
• InChIKey: GMYVLBWBFHATBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanol
• Synonyms: 2-[9-methoxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2085989
• LogD (pH = 7.4): 2.6336272
• Log P: 2.8079073
• Molar Refractivity: 88.9328 cm^3
• Polarizability: 35.501396 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.17
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4